N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

C30H39N5O — CID 95082723

IUPACN-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESC[C@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1)N1CCCCCC1
InChIInChI=1S/C30H39N5O/c1-24(33-17-7-2-3-8-18-33)13-15-32-30(36)26-12-11-25-14-16-31-29(28(25)23-26)35-21-19-34(20-22-35)27-9-5-4-6-10-27/h4-6,9-12,14,16,23-24H,2-3,7-8,13,15,17-22H2,1H3,(H,32,36)/t24-/m1/s1
InChIKeyXMLLJHQEAGMAFH-XMMPIXPASA-N
MW485.68 g/mol
LogP4.95
Rot. Bonds7

About N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (PubChem CID 95082723) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
PubChem CID95082723
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESC[C@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1)N1CCCCCC1
InChIInChI=1S/C30H39N5O/c1-24(33-17-7-2-3-8-18-33)13-15-32-30(36)26-12-11-25-14-16-31-29(28(25)23-26)35-21-19-34(20-22-35)27-9-5-4-6-10-27/h4-6,9-12,14,16,23-24H,2-3,7-8,13,15,17-22H2,1H3,(H,32,36)/t24-/m1/s1
InChIKeyXMLLJHQEAGMAFH-XMMPIXPASA-N
XLogP4.95
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide 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

1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
CID 53102325
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102347
(4-methylpiperidin-1-yl)-[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]methanone
CID 53035343
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
3-(4-phenylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62425822
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
4-chloro-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-N-[(3R)-3-pyrrolidin-1-ylbutyl]benzamide
CID 92864305

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The IUPAC name of N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (CID 95082723) is N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The canonical SMILES for N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is C[C@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1)N1CCCCCC1.
What is the InChIKey of N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The InChIKey is XMLLJHQEAGMAFH-XMMPIXPASA-N. The full InChI is InChI=1S/C30H39N5O/c1-24(33-17-7-2-3-8-18-33)13-15-32-30(36)26-12-11-25-14-16-31-29(28(25)23-26)35-21-19-34(20-22-35)27-9-5-4-6-10-27/h4-6,9-12,14,16,23-24H,2-3,7-8,13,15,17-22H2,1H3,(H,32,36)/t24-/m1/s1.
What are the key properties of N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide has a molecular weight of 485.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is sourced from PubChem (CID 95082723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).