[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

C30H31ClN4O — CID 22334363

IUPAC[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C30H31ClN4O/c1-20(2)22-9-12-24(13-10-22)34-14-16-35(17-15-34)30(36)27-19-32-29(26-7-5-4-6-25(26)27)33-23-11-8-21(3)28(31)18-23/h4-13,18-20H,14-17H2,1-3H3,(H,32,33)
InChIKeyWHEXKQDXVBEKTN-UHFFFAOYSA-N
MW499.06 g/mol
LogP7.03
Rot. Bonds5

About [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (PubChem CID 22334363) has the molecular formula C30H31ClN4O and a molecular weight of 499.06 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
PubChem CID22334363
Molecular FormulaC30H31ClN4O
Molecular Weight499.06 g/mol
Exact Mass498.22
IUPAC Name[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C30H31ClN4O/c1-20(2)22-9-12-24(13-10-22)34-14-16-35(17-15-34)30(36)27-19-32-29(26-7-5-4-6-25(26)27)33-23-11-8-21(3)28(31)18-23/h4-13,18-20H,14-17H2,1-3H3,(H,32,33)
InChIKeyWHEXKQDXVBEKTN-UHFFFAOYSA-N
XLogP7.03
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
CID 22334347
(2-chlorophenyl)-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076207
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 56960201
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 22422387
N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
CID 22334443
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
CID 22334402
1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
CID 92653125
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261123
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 1056129
[1-(methylamino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 106770053

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (CID 22334363) is [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is Cc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c3ccccc23)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is WHEXKQDXVBEKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O/c1-20(2)22-9-12-24(13-10-22)34-14-16-35(17-15-34)30(36)27-19-32-29(26-7-5-4-6-25(26)27)33-23-11-8-21(3)28(31)18-23/h4-13,18-20H,14-17H2,1-3H3,(H,32,33).
What are the key properties of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 499.06 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22334363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).