N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide

C31H42N4O2 — CID 58313210

IUPACN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
SMILESC=CCN1CCC2CCCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C31H42N4O2/c1-2-18-33-21-17-27-10-8-11-28(23-33)35(27)30(26-9-7-12-29(36)22-26)24-13-15-25(16-14-24)31(37)32-34-19-5-3-4-6-20-34/h2,7,9,12-16,22,27-28,30,36H,1,3-6,8,10-11,17-21,23H2,(H,32,37)
InChIKeyCMIWSAZGTAJRPT-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.12
Rot. Bonds7

About N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide (PubChem CID 58313210) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
PubChem CID58313210
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
SMILESC=CCN1CCC2CCCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C31H42N4O2/c1-2-18-33-21-17-27-10-8-11-28(23-33)35(27)30(26-9-7-12-29(36)22-26)24-13-15-25(16-14-24)31(37)32-34-19-5-3-4-6-20-34/h2,7,9,12-16,22,27-28,30,36H,1,3-6,8,10-11,17-21,23H2,(H,32,37)
InChIKeyCMIWSAZGTAJRPT-UHFFFAOYSA-N
XLogP5.12
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide (CID 58313210) is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide.
What is the SMILES notation for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The canonical SMILES for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide is C=CCN1CCC2CCCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1.
What is the InChIKey of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The InChIKey is CMIWSAZGTAJRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-2-18-33-21-17-27-10-8-11-28(23-33)35(27)30(26-9-7-12-29(36)22-26)24-13-15-25(16-14-24)31(37)32-34-19-5-3-4-6-20-34/h2,7,9,12-16,22,27-28,30,36H,1,3-6,8,10-11,17-21,23H2,(H,32,37).
What are the key properties of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide has a molecular weight of 502.70 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide is sourced from PubChem (CID 58313210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).