N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide

C36H43N5O4 — CID 23739134

IUPACN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
SMILESNC1CCC(N(Cc2cccc(-c3ccc(N4CCCCCC4)c(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)c2)C(=O)C2CC2)CC1
InChIInChI=1S/C36H43N5O4/c37-30-13-17-31(18-14-30)40(36(43)27-8-9-27)24-25-6-5-7-28(22-25)29-12-19-34(39-20-3-1-2-4-21-39)33(23-29)38-35(42)26-10-15-32(16-11-26)41(44)45/h5-7,10-12,15-16,19,22-23,27,30-31H,1-4,8-9,13-14,17-18,20-21,24,37H2,(H,38,42)
InChIKeyANECNPFYHQLYEI-UHFFFAOYSA-N
MW609.77 g/mol
LogP6.90
Rot. Bonds9

About N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide

N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 23739134) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
PubChem CID23739134
Molecular FormulaC36H43N5O4
Molecular Weight609.77 g/mol
Exact Mass609.33
IUPAC NameN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
SMILESNC1CCC(N(Cc2cccc(-c3ccc(N4CCCCCC4)c(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)c2)C(=O)C2CC2)CC1
InChIInChI=1S/C36H43N5O4/c37-30-13-17-31(18-14-30)40(36(43)27-8-9-27)24-25-6-5-7-28(22-25)29-12-19-34(39-20-3-1-2-4-21-39)33(23-29)38-35(42)26-10-15-32(16-11-26)41(44)45/h5-7,10-12,15-16,19,22-23,27,30-31H,1-4,8-9,13-14,17-18,20-21,24,37H2,(H,38,42)
InChIKeyANECNPFYHQLYEI-UHFFFAOYSA-N
XLogP6.90
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide (CID 23739134) is N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide is NC1CCC(N(Cc2cccc(-c3ccc(N4CCCCCC4)c(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)c2)C(=O)C2CC2)CC1.
What is the InChIKey of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is ANECNPFYHQLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c37-30-13-17-31(18-14-30)40(36(43)27-8-9-27)24-25-6-5-7-28(22-25)29-12-19-34(39-20-3-1-2-4-21-39)33(23-29)38-35(42)26-10-15-32(16-11-26)41(44)45/h5-7,10-12,15-16,19,22-23,27,30-31H,1-4,8-9,13-14,17-18,20-21,24,37H2,(H,38,42).
What are the key properties of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide?
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 609.77 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 23739134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).