N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide

C30H40N4O2 — CID 58313399

IUPACN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide
SMILESC=CCN1CCC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C30H40N4O2/c1-2-17-32-20-16-26-14-15-27(22-32)34(26)29(25-8-7-9-28(35)21-25)23-10-12-24(13-11-23)30(36)31-33-18-5-3-4-6-19-33/h2,7-13,21,26-27,29,35H,1,3-6,14-20,22H2,(H,31,36)
InChIKeyLQYCZQZUQPDIBC-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.73
Rot. Bonds7

About N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide (PubChem CID 58313399) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide
PubChem CID58313399
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide
SMILESC=CCN1CCC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C30H40N4O2/c1-2-17-32-20-16-26-14-15-27(22-32)34(26)29(25-8-7-9-28(35)21-25)23-10-12-24(13-11-23)30(36)31-33-18-5-3-4-6-19-33/h2,7-13,21,26-27,29,35H,1,3-6,14-20,22H2,(H,31,36)
InChIKeyLQYCZQZUQPDIBC-UHFFFAOYSA-N
XLogP4.73
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.73
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-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?
The IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide (CID 58313399) is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide.
What is the SMILES notation for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?
The canonical SMILES for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide is C=CCN1CCC2CCC(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-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?
The InChIKey is LQYCZQZUQPDIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-2-17-32-20-16-26-14-15-27(22-32)34(26)29(25-8-7-9-28(35)21-25)23-10-12-24(13-11-23)30(36)31-33-18-5-3-4-6-19-33/h2,7-13,21,26-27,29,35H,1,3-6,14-20,22H2,(H,31,36).
What are the key properties of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?
N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide has a molecular weight of 488.68 g/mol, XLogP of 4.73, 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-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide is sourced from PubChem (CID 58313399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).