(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

C38H48ClN5O4 — CID 67390040

IUPAC(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN5O4/c1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43/h9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3/t25?,26?,30?,38-/m0/s1
InChIKeyWIWRRYZHIAHSEF-HTLNNMIDSA-N
MW674.29 g/mol
LogP6.37
Rot. Bonds10

About (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390040) has the molecular formula C38H48ClN5O4 and a molecular weight of 674.29 g/mol. Its IUPAC name is (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
PubChem CID67390040
Molecular FormulaC38H48ClN5O4
Molecular Weight674.29 g/mol
Exact Mass673.34
IUPAC Name(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN5O4/c1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43/h9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3/t25?,26?,30?,38-/m0/s1
InChIKeyWIWRRYZHIAHSEF-HTLNNMIDSA-N
XLogP6.37
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.29
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (CID 67390040) is (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WIWRRYZHIAHSEF-HTLNNMIDSA-N. The full InChI is InChI=1S/C38H48ClN5O4/c1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43/h9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3/t25?,26?,30?,38-/m0/s1.
What are the key properties of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 674.29 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).