7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C27H37N3O2 — CID 110201094

IUPAC7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)C(O)CCCCCN2C
InChIInChI=1S/C27H37N3O2/c1-28-16-6-3-5-9-26(31)24-19-22(12-15-25(24)28)27(32)29(2)20-21-10-13-23(14-11-21)30-17-7-4-8-18-30/h10-15,19,26,31H,3-9,16-18,20H2,1-2H3
InChIKeyBXICVTPIIRSPMW-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.99
Rot. Bonds4

About 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201094) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201094
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)C(O)CCCCCN2C
InChIInChI=1S/C27H37N3O2/c1-28-16-6-3-5-9-26(31)24-19-22(12-15-25(24)28)27(32)29(2)20-21-10-13-23(14-11-21)30-17-7-4-8-18-30/h10-15,19,26,31H,3-9,16-18,20H2,1-2H3
InChIKeyBXICVTPIIRSPMW-UHFFFAOYSA-N
XLogP4.99
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide 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 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201094) is 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)C(O)CCCCCN2C.
What is the InChIKey of 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is BXICVTPIIRSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-28-16-6-3-5-9-26(31)24-19-22(12-15-25(24)28)27(32)29(2)20-21-10-13-23(14-11-21)30-17-7-4-8-18-30/h10-15,19,26,31H,3-9,16-18,20H2,1-2H3.
What are the key properties of 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N,1-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).