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

C29H41N3O3 — CID 110201148

IUPAC7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCOCCN1CCCCCC(O)c2cc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)ccc21
InChIInChI=1S/C29H41N3O3/c1-30(22-23-10-13-25(14-11-23)31-16-7-4-8-17-31)29(34)24-12-15-27-26(21-24)28(33)9-5-3-6-18-32(27)19-20-35-2/h10-15,21,28,33H,3-9,16-20,22H2,1-2H3
InChIKeyJDGCYRSGNHCZHE-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.01
Rot. Bonds7

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

7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201148) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201148
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCOCCN1CCCCCC(O)c2cc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)ccc21
InChIInChI=1S/C29H41N3O3/c1-30(22-23-10-13-25(14-11-23)31-16-7-4-8-17-31)29(34)24-12-15-27-26(21-24)28(33)9-5-3-6-18-32(27)19-20-35-2/h10-15,21,28,33H,3-9,16-20,22H2,1-2H3
InChIKeyJDGCYRSGNHCZHE-UHFFFAOYSA-N
XLogP5.01
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201148) is 7-hydroxy-1-(2-methoxyethyl)-N-methyl-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-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is COCCN1CCCCCC(O)c2cc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)ccc21.
What is the InChIKey of 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is JDGCYRSGNHCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-30(22-23-10-13-25(14-11-23)31-16-7-4-8-17-31)29(34)24-12-15-27-26(21-24)28(33)9-5-3-6-18-32(27)19-20-35-2/h10-15,21,28,33H,3-9,16-20,22H2,1-2H3.
What are the key properties of 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-(2-methoxyethyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).