(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C38H49ClN4O4 — CID 58438254

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)CC(C)C)CC3)cn1)C(=O)C2
InChIInChI=1S/C38H49ClN4O4/c1-24(2)17-32(44)22-40-30-13-7-26(8-14-30)23-42(5)31-15-16-36(41-21-31)43-37(45)19-28-18-34(46-6)35(47-25(3)4)20-33(28)38(43)27-9-11-29(39)12-10-27/h9-12,15-16,18,20-21,24-26,30,38,40H,7-8,13-14,17,19,22-23H2,1-6H3/t26?,30?,38-/m0/s1
InChIKeyYQCTYCKXOHQZDA-QQZNZLQNSA-N
MW661.29 g/mol
LogP7.41
Rot. Bonds13

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438254) has the molecular formula C38H49ClN4O4 and a molecular weight of 661.29 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438254
Molecular FormulaC38H49ClN4O4
Molecular Weight661.29 g/mol
Exact Mass660.34
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)CC(C)C)CC3)cn1)C(=O)C2
InChIInChI=1S/C38H49ClN4O4/c1-24(2)17-32(44)22-40-30-13-7-26(8-14-30)23-42(5)31-15-16-36(41-21-31)43-37(45)19-28-18-34(46-6)35(47-25(3)4)20-33(28)38(43)27-9-11-29(39)12-10-27/h9-12,15-16,18,20-21,24-26,30,38,40H,7-8,13-14,17,19,22-23H2,1-6H3/t26?,30?,38-/m0/s1
InChIKeyYQCTYCKXOHQZDA-QQZNZLQNSA-N
XLogP7.41
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.29
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-7-((R)-Sec-Butoxy)-1-(4-Chlorophenyl)-6-Methoxy-2-(4-(Methyl(Pyridin-4-Ylmethyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One
CID 58437867
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10345244
CID 11562716
CID 11562716
N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 11984565
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15947602
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 15947811
methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate
CID 15947926
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437582
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437677
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437683
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437687
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438170

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438254) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)CC(C)C)CC3)cn1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is YQCTYCKXOHQZDA-QQZNZLQNSA-N. The full InChI is InChI=1S/C38H49ClN4O4/c1-24(2)17-32(44)22-40-30-13-7-26(8-14-30)23-42(5)31-15-16-36(41-21-31)43-37(45)19-28-18-34(46-6)35(47-25(3)4)20-33(28)38(43)27-9-11-29(39)12-10-27/h9-12,15-16,18,20-21,24-26,30,38,40H,7-8,13-14,17,19,22-23H2,1-6H3/t26?,30?,38-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 661.29 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).