4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide

C30H36N4O2 — CID 163428233

IUPAC4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide
SMILESC=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NN4CCCC4)cc1)c1cccc(O)c1)C23
InChIInChI=1S/C30H36N4O2/c1-2-16-33-24-12-13-25(33)30-15-14-26(30)34(28(24)30)27(22-6-5-7-23(35)19-22)20-8-10-21(11-9-20)29(36)31-32-17-3-4-18-32/h2,5-11,19,24-28,35H,1,3-4,12-18H2,(H,31,36)
InChIKeyAOICVKTVZDTNGD-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.09
Rot. Bonds7

About 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide

4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide (PubChem CID 163428233) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide
PubChem CID163428233
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide
SMILESC=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NN4CCCC4)cc1)c1cccc(O)c1)C23
InChIInChI=1S/C30H36N4O2/c1-2-16-33-24-12-13-25(33)30-15-14-26(30)34(28(24)30)27(22-6-5-7-23(35)19-22)20-8-10-21(11-9-20)29(36)31-32-17-3-4-18-32/h2,5-11,19,24-28,35H,1,3-4,12-18H2,(H,31,36)
InChIKeyAOICVKTVZDTNGD-UHFFFAOYSA-N
XLogP4.09
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide?
The IUPAC name of 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide (CID 163428233) is 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide is C=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NN4CCCC4)cc1)c1cccc(O)c1)C23.
What is the InChIKey of 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide?
The InChIKey is AOICVKTVZDTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-2-16-33-24-12-13-25(33)30-15-14-26(30)34(28(24)30)27(22-6-5-7-23(35)19-22)20-8-10-21(11-9-20)29(36)31-32-17-3-4-18-32/h2,5-11,19,24-28,35H,1,3-4,12-18H2,(H,31,36).
What are the key properties of 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide?
4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]-N-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 163428233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).