4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H37ClF3N3O9 — CID 59391948

IUPAC4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C37H37ClF3N3O9/c38-29-19-33-32(51-22-52-33)18-25(29)20-43(26-9-10-26)36(45)28-21-42(37(46)50-15-1-2-17-53-44(47)48)14-13-27(28)24-7-5-23(6-8-24)4-3-16-49-35-31(40)12-11-30(39)34(35)41/h5-8,11-12,18-19,26H,1-4,9-10,13-17,20-22H2
InChIKeyWEOBYJAWIAAJCF-UHFFFAOYSA-N
MW760.16 g/mol
LogP7.27
Rot. Bonds16

About 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59391948) has the molecular formula C37H37ClF3N3O9 and a molecular weight of 760.16 g/mol. Its IUPAC name is 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59391948
Molecular FormulaC37H37ClF3N3O9
Molecular Weight760.16 g/mol
Exact Mass759.22
IUPAC Name4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C37H37ClF3N3O9/c38-29-19-33-32(51-22-52-33)18-25(29)20-43(26-9-10-26)36(45)28-21-42(37(46)50-15-1-2-17-53-44(47)48)14-13-27(28)24-7-5-23(6-8-24)4-3-16-49-35-31(40)12-11-30(39)34(35)41/h5-8,11-12,18-19,26H,1-4,9-10,13-17,20-22H2
InChIKeyWEOBYJAWIAAJCF-UHFFFAOYSA-N
XLogP7.27
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.16
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59391948) is 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1.
What is the InChIKey of 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WEOBYJAWIAAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF3N3O9/c38-29-19-33-32(51-22-52-33)18-25(29)20-43(26-9-10-26)36(45)28-21-42(37(46)50-15-1-2-17-53-44(47)48)14-13-27(28)24-7-5-23(6-8-24)4-3-16-49-35-31(40)12-11-30(39)34(35)41/h5-8,11-12,18-19,26H,1-4,9-10,13-17,20-22H2.
What are the key properties of 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 760.16 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59391948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).