2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide

C22H29N3O2 — CID 45271369

IUPAC2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
SMILESO=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIInChI=1S/C22H29N3O2/c26-21(14-16-6-3-1-2-4-7-16)24-20-9-5-8-19-18(20)11-13-25(22(19)27)17-10-12-23-15-17/h5,8-9,11,13,16-17,23H,1-4,6-7,10,12,14-15H2,(H,24,26)/t17-/m0/s1
InChIKeyJUSKFLHUVAWKQW-KRWDZBQOSA-N
MW367.49 g/mol
LogP3.83
Rot. Bonds4

About 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide

2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide (PubChem CID 45271369) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
PubChem CID45271369
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
SMILESO=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIInChI=1S/C22H29N3O2/c26-21(14-16-6-3-1-2-4-7-16)24-20-9-5-8-19-18(20)11-13-25(22(19)27)17-10-12-23-15-17/h5,8-9,11,13,16-17,23H,1-4,6-7,10,12,14-15H2,(H,24,26)/t17-/m0/s1
InChIKeyJUSKFLHUVAWKQW-KRWDZBQOSA-N
XLogP3.83
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide (CID 45271369) is 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide is O=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12.
What is the InChIKey of 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The InChIKey is JUSKFLHUVAWKQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-21(14-16-6-3-1-2-4-7-16)24-20-9-5-8-19-18(20)11-13-25(22(19)27)17-10-12-23-15-17/h5,8-9,11,13,16-17,23H,1-4,6-7,10,12,14-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide has a molecular weight of 367.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 45271369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).