4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C21H31N3O3 — CID 155902922

IUPAC4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=C(c1c2c(c[nH]c1=O)CCCC2)N1CCCC(O)(CN2CCCC2)CC1
InChIInChI=1S/C21H31N3O3/c25-19-18(17-7-2-1-6-16(17)14-22-19)20(26)24-12-5-8-21(27,9-13-24)15-23-10-3-4-11-23/h14,27H,1-13,15H2,(H,22,25)
InChIKeyRSATZMLRJQSBLQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.71
Rot. Bonds3

About 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 155902922) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID155902922
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=C(c1c2c(c[nH]c1=O)CCCC2)N1CCCC(O)(CN2CCCC2)CC1
InChIInChI=1S/C21H31N3O3/c25-19-18(17-7-2-1-6-16(17)14-22-19)20(26)24-12-5-8-21(27,9-13-24)15-23-10-3-4-11-23/h14,27H,1-13,15H2,(H,22,25)
InChIKeyRSATZMLRJQSBLQ-UHFFFAOYSA-N
XLogP1.71
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124958860
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124942700
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123178
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70752590
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
CID 70744669
N-[1-[[4-hydroxy-1-(1H-imidazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110112053
3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 110098126

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 155902922) is 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=C(c1c2c(c[nH]c1=O)CCCC2)N1CCCC(O)(CN2CCCC2)CC1.
What is the InChIKey of 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is RSATZMLRJQSBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-19-18(17-7-2-1-6-16(17)14-22-19)20(26)24-12-5-8-21(27,9-13-24)15-23-10-3-4-11-23/h14,27H,1-13,15H2,(H,22,25).
What are the key properties of 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 373.50 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 155902922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).