4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C147H154BrClF14N12O30 — CID 158848562

About 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158848562) has the molecular formula C147H154BrClF14N12O30 and a molecular weight of 2950.23 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 158848562
• Molecular Formula: C147H154BrClF14N12O30
• Molecular Weight: 2950.23 g/mol
• Exact Mass: 2946.95
• IUPAC Name: 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(F)cc1CN(C(=O)C1CN(C(=O)OCCCCO[N+](=O)[O-])CC=C1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)C1CC1.Cc1cccc(CN(C(=O)C2CN(C(=O)OCCOCCO[N+](=O)[O-])CC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1C.O=C(OCCCCO[N+](=O)[O-])N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1.O=C(OCCCCO[N+](=O)[O-])N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2ccccc2Br)C2CC2)C1
• InChI: InChI=1S/C38H42F3N3O8.C37H39F4N3O8.C36H37BrF3N3O7.C36H36ClF4N3O7/c1-25-5-3-7-29(26(25)2)23-43(30-12-13-30)37(45)32-24-42(38(46)51-21-19-49-20-22-52-44(47)48)17-16-31(32)28-10-8-27(9-11-28)6-4-18-50-36-34(40)15-14-33(39)35(36)41;1-49-33-15-10-27(38)21-26(33)22-43(28-11-12-28)36(45)30-23-42(37(46)51-18-2-3-20-52-44(47)48)17-16-29(30)25-8-6-24(7-9-25)5-4-19-50-35-32(40)14-13-31(39)34(35)41;37-30-8-2-1-7-26(30)22-42(27-13-14-27)35(44)29-23-41(36(45)49-19-3-4-21-50-43(46)47)18-17-28(29)25-11-9-24(10-12-25)6-5-20-48-34-32(39)16-15-31(38)33(34)40;37-29-6-3-7-30(38)28(29)22-43(25-12-13-25)35(45)27-21-42(36(46)50-18-1-2-20-51-44(47)48)17-16-26(27)24-10-8-23(9-11-24)5-4-19-49-34-32(40)15-14-31(39)33(34)41/h3,5,7-11,14-16,30,32H,4,6,12-13,17-24H2,1-2H3;6-10,13-16,21,28,30H,2-5,11-12,17-20,22-23H2,1H3;1-2,7-12,15-17,27,29H,3-6,13-14,18-23H2;3,6-11,14-16,25,27H,1-2,4-5,12-13,17-22H2
• InChIKey: IZDOABBWPPJCGM-UHFFFAOYSA-N
• XLogP: 28.54
• TPSA: 464.26 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 66
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2950.23
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158848562) is 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(F)cc1CN(C(=O)C1CN(C(=O)OCCCCO[N+](=O)[O-])CC=C1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)C1CC1.Cc1cccc(CN(C(=O)C2CN(C(=O)OCCOCCO[N+](=O)[O-])CC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1C.O=C(OCCCCO[N+](=O)[O-])N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1.O=C(OCCCCO[N+](=O)[O-])N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2ccccc2Br)C2CC2)C1.

What is the InChIKey of 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IZDOABBWPPJCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3O8.C37H39F4N3O8.C36H37BrF3N3O7.C36H36ClF4N3O7/c1-25-5-3-7-29(26(25)2)23-43(30-12-13-30)37(45)32-24-42(38(46)51-21-19-49-20-22-52-44(47)48)17-16-31(32)28-10-8-27(9-11-28)6-4-18-50-36-34(40)15-14-33(39)35(36)41;1-49-33-15-10-27(38)21-26(33)22-43(28-11-12-28)36(45)30-23-42(37(46)51-18-2-3-20-52-44(47)48)17-16-29(30)25-8-6-24(7-9-25)5-4-19-50-35-32(40)14-13-31(39)34(35)41;37-30-8-2-1-7-26(30)22-42(27-13-14-27)35(44)29-23-41(36(45)49-19-3-4-21-50-43(46)47)18-17-28(29)25-11-9-24(10-12-25)6-5-20-48-34-32(39)16-15-31(38)33(34)40;37-29-6-3-7-30(38)28(29)22-43(25-12-13-25)35(45)27-21-42(36(46)50-18-1-2-20-51-44(47)48)17-16-26(27)24-10-8-23(9-11-24)5-4-19-49-34-32(40)15-14-31(39)33(34)41/h3,5,7-11,14-16,30,32H,4,6,12-13,17-24H2,1-2H3;6-10,13-16,21,28,30H,2-5,11-12,17-20,22-23H2,1H3;1-2,7-12,15-17,27,29H,3-6,13-14,18-23H2;3,6-11,14-16,25,27H,1-2,4-5,12-13,17-22H2.

What are the key properties of 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2950.23 g/mol, XLogP of 28.54, 66 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-nitrooxybutyl 3-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-nitrooxyethoxy)ethyl 3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158848562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).