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

C36H35ClF3N3O10 — CID 59391891

IUPAC4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C36H35ClF3N3O10/c37-29-18-33-32(51-21-52-33)15-23(29)19-42(25-5-6-25)35(44)28-20-41(36(45)50-11-1-2-12-53-43(46)47)10-9-27(28)22-3-7-26(8-4-22)48-13-14-49-34-30(39)16-24(38)17-31(34)40/h3-4,7-8,15-18,25H,1-2,5-6,9-14,19-21H2
InChIKeySGYFQZLZNATZGC-UHFFFAOYSA-N
MW762.13 g/mol
LogP6.72
Rot. Bonds16

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

4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59391891) has the molecular formula C36H35ClF3N3O10 and a molecular weight of 762.13 g/mol. Its IUPAC name is 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]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-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59391891
Molecular FormulaC36H35ClF3N3O10
Molecular Weight762.13 g/mol
Exact Mass761.20
IUPAC Name4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
InChIInChI=1S/C36H35ClF3N3O10/c37-29-18-33-32(51-21-52-33)15-23(29)19-42(25-5-6-25)35(44)28-20-41(36(45)50-11-1-2-12-53-43(46)47)10-9-27(28)22-3-7-26(8-4-22)48-13-14-49-34-30(39)16-24(38)17-31(34)40/h3-4,7-8,15-18,25H,1-2,5-6,9-14,19-21H2
InChIKeySGYFQZLZNATZGC-UHFFFAOYSA-N
XLogP6.72
TPSA139.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.13
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(2,4,6-trifluorophenoxy)ethoxy]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-[2-(2,4,6-trifluorophenoxy)ethoxy]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-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59391891) is 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]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-[2-(2,4,6-trifluorophenoxy)ethoxy]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-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCCCO[N+](=O)[O-])N1CCC(c2ccc(OCCOc3c(F)cc(F)cc3F)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-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SGYFQZLZNATZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N3O10/c37-29-18-33-32(51-21-52-33)15-23(29)19-42(25-5-6-25)35(44)28-20-41(36(45)50-11-1-2-12-53-43(46)47)10-9-27(28)22-3-7-26(8-4-22)48-13-14-49-34-30(39)16-24(38)17-31(34)40/h3-4,7-8,15-18,25H,1-2,5-6,9-14,19-21H2.
What are the key properties of 4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
4-nitrooxybutyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 762.13 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 10 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-[2-(2,4,6-trifluorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59391891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).