7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C27H37N3O2 — CID 110201095

IUPAC7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCC1CCN(c2ccc(CNC(=O)c3ccc4c(c3)C(O)CCCCCN4C)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-20-13-16-30(17-14-20)23-10-7-21(8-11-23)19-28-27(32)22-9-12-25-24(18-22)26(31)6-4-3-5-15-29(25)2/h7-12,18,20,26,31H,3-6,13-17,19H2,1-2H3,(H,28,32)
InChIKeyFVSGYLWLWGFRJR-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.90
Rot. Bonds4

About 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201095) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201095
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCC1CCN(c2ccc(CNC(=O)c3ccc4c(c3)C(O)CCCCCN4C)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-20-13-16-30(17-14-20)23-10-7-21(8-11-23)19-28-27(32)22-9-12-25-24(18-22)26(31)6-4-3-5-15-29(25)2/h7-12,18,20,26,31H,3-6,13-17,19H2,1-2H3,(H,28,32)
InChIKeyFVSGYLWLWGFRJR-UHFFFAOYSA-N
XLogP4.90
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201095) is 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CC1CCN(c2ccc(CNC(=O)c3ccc4c(c3)C(O)CCCCCN4C)cc2)CC1.
What is the InChIKey of 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is FVSGYLWLWGFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-13-16-30(17-14-20)23-10-7-21(8-11-23)19-28-27(32)22-9-12-25-24(18-22)26(31)6-4-3-5-15-29(25)2/h7-12,18,20,26,31H,3-6,13-17,19H2,1-2H3,(H,28,32).
What are the key properties of 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).