N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C26H35N3O2 — CID 110201043

IUPACN-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C26H35N3O2/c1-28-15-7-3-6-10-25(30)23-18-21(11-12-24(23)28)26(31)27-22-13-16-29(17-14-22)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,22,25,30H,3,6-7,10,13-17,19H2,1H3,(H,27,31)
InChIKeyONPZJGOQOLSWIP-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.12
Rot. Bonds4

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

N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201043) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201043
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C26H35N3O2/c1-28-15-7-3-6-10-25(30)23-18-21(11-12-24(23)28)26(31)27-22-13-16-29(17-14-22)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,22,25,30H,3,6-7,10,13-17,19H2,1H3,(H,27,31)
InChIKeyONPZJGOQOLSWIP-UHFFFAOYSA-N
XLogP4.12
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201043) is N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is ONPZJGOQOLSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-28-15-7-3-6-10-25(30)23-18-21(11-12-24(23)28)26(31)27-22-13-16-29(17-14-22)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,22,25,30H,3,6-7,10,13-17,19H2,1H3,(H,27,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).