7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one

C33H39ClN4O3 — CID 123157251

IUPAC7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one
SMILESC/N=C(/C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3c(OC)n2)CC1(C)C)C(C)CC=CCc1cccc(Cl)c1
InChIInChI=1S/C33H39ClN4O3/c1-22-14-15-27-25(18-22)20-28(36-30(27)41-6)31(39)37-16-17-38(33(3,4)21-37)32(40)29(35-5)23(2)10-7-8-11-24-12-9-13-26(34)19-24/h7-9,12-15,18-20,23H,10-11,16-17,21H2,1-6H3/b8-7?,35-29+
InChIKeyJVKQVIQZJYSVLP-MQPFMXBTSA-N
MW575.15 g/mol
LogP6.16
Rot. Bonds8

About 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one

7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one (PubChem CID 123157251) has the molecular formula C33H39ClN4O3 and a molecular weight of 575.15 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one
PubChem CID123157251
Molecular FormulaC33H39ClN4O3
Molecular Weight575.15 g/mol
Exact Mass574.27
IUPAC Name7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one
SMILESC/N=C(/C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3c(OC)n2)CC1(C)C)C(C)CC=CCc1cccc(Cl)c1
InChIInChI=1S/C33H39ClN4O3/c1-22-14-15-27-25(18-22)20-28(36-30(27)41-6)31(39)37-16-17-38(33(3,4)21-37)32(40)29(35-5)23(2)10-7-8-11-24-12-9-13-26(34)19-24/h7-9,12-15,18-20,23H,10-11,16-17,21H2,1-6H3/b8-7?,35-29+
InChIKeyJVKQVIQZJYSVLP-MQPFMXBTSA-N
XLogP6.16
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4-Ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
CID 51095488
5-(4-chloro-2-methyl-phenyl)-N-[(2S)-8-(6-methoxy-3-pyridyl)-5-methyl-tetralin-2-yl]pyridine-2-carboxamide
CID 168265064
(1-Methoxyisoquinolin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 48419678
N-[3,5-Bis(trifluoromethyl)benzyl]-1-methoxy-N-methyl-4-phenyl-3-isoquinolinecarboxamide
CID 21463094
[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-carbamoyl-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-[2-(3-butylisoquinolin-1-yl)oxyethyl]-dimethylazanium
CID 88104263
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one
CID 90246159
2-[6-[2-Chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde
CID 168723140
6-[2-Chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-8-fluoro-2-(2-methoxypropyl)-3,4-dihydroisoquinolin-1-one
CID 169914699
4-[3-[(2R,3R)-1-acetyl-3-methyl-4-prop-2-enoylpiperazin-2-yl]-5-chloro-2-fluorophenyl]-6-methoxy-N-methylpyridine-2-carboxamide
CID 176126755
4-[3-[(2S,3S)-1-acetyl-3-methyl-4-prop-2-enoylpiperazin-2-yl]-5-chloro-2-fluorophenyl]-6-methoxy-N-methylpyridine-2-carboxamide
CID 176126926
4-[3-[(2S,6S)-1-acetyl-6-methyl-4-prop-2-enoylpiperazin-2-yl]-5-chloro-2-fluorophenyl]-6-methoxy-N-methylpyridine-2-carboxamide
CID 176127115
4-[3-[(2S,3S)-1-acetyl-3-methylpiperazin-2-yl]-5-chloro-2-fluorophenyl]-6-methoxy-N-methylpyridine-2-carboxamide
CID 176127436

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one?
The IUPAC name of 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one (CID 123157251) is 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one.
What is the SMILES notation for 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one?
The canonical SMILES for 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one is C/N=C(/C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3c(OC)n2)CC1(C)C)C(C)CC=CCc1cccc(Cl)c1.
What is the InChIKey of 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one?
The InChIKey is JVKQVIQZJYSVLP-MQPFMXBTSA-N. The full InChI is InChI=1S/C33H39ClN4O3/c1-22-14-15-27-25(18-22)20-28(36-30(27)41-6)31(39)37-16-17-38(33(3,4)21-37)32(40)29(35-5)23(2)10-7-8-11-24-12-9-13-26(34)19-24/h7-9,12-15,18-20,23H,10-11,16-17,21H2,1-6H3/b8-7?,35-29+.
What are the key properties of 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one?
7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one has a molecular weight of 575.15 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-1-[4-(1-methoxy-6-methylisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-3-methyl-2-methyliminohept-5-en-1-one is sourced from PubChem (CID 123157251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).