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

C37H47ClN4O4 — CID 58437787

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C37H47ClN4O4/c1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26/h10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3/t25?,29?,37-/m0/s1
InChIKeyHFHKVVKRWQELLC-JICLPIITSA-N
MW647.26 g/mol
LogP7.16
Rot. Bonds13

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437787) has the molecular formula C37H47ClN4O4 and a molecular weight of 647.26 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437787
Molecular FormulaC37H47ClN4O4
Molecular Weight647.26 g/mol
Exact Mass646.33
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C37H47ClN4O4/c1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26/h10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3/t25?,29?,37-/m0/s1
InChIKeyHFHKVVKRWQELLC-JICLPIITSA-N
XLogP7.16
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.26
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)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-(2-oxopentylamino)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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437787) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)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-(2-oxopentylamino)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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is HFHKVVKRWQELLC-JICLPIITSA-N. The full InChI is InChI=1S/C37H47ClN4O4/c1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26/h10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3/t25?,29?,37-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 647.26 g/mol, XLogP of 7.16, 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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).