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

C21H31N3O3 — CID 110201040

IUPAC7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C21H31N3O3/c1-23-12-4-2-3-7-19(25)17-15-16(9-10-18(17)23)21(27)22-11-6-14-24-13-5-8-20(24)26/h9-10,15,19,25H,2-8,11-14H2,1H3,(H,22,27)
InChIKeyGWUSPAXXDWXDJF-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.47
Rot. Bonds5

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

7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201040) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201040
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C21H31N3O3/c1-23-12-4-2-3-7-19(25)17-15-16(9-10-18(17)23)21(27)22-11-6-14-24-13-5-8-20(24)26/h9-10,15,19,25H,2-8,11-14H2,1H3,(H,22,27)
InChIKeyGWUSPAXXDWXDJF-UHFFFAOYSA-N
XLogP2.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
CID 110201053
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
4-methylsulfinyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 86983246
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
4-[4-(2-methylphenyl)piperidin-1-yl]-1-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,3-dicarboxamide
CID 71224431
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201040) is 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NCCCN3CCCC3=O)ccc21.
What is the InChIKey of 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is GWUSPAXXDWXDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23-12-4-2-3-7-19(25)17-15-16(9-10-18(17)23)21(27)22-11-6-14-24-13-5-8-20(24)26/h9-10,15,19,25H,2-8,11-14H2,1H3,(H,22,27).
What are the key properties of 7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.47, 5 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-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).