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

C36H44ClN5O4 — CID 67390280

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)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(N4CCNC(=O)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H44ClN5O4/c1-23(2)46-32-19-30-26(17-31(32)45-4)18-35(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(20-39-33)40(3)21-24-5-11-28(12-6-24)41-16-15-38-34(43)22-41/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3,(H,38,43)/t24?,28?,36-/m0/s1
InChIKeyATBRFGBPELIIFJ-ZUWXBNTRSA-N
MW646.23 g/mol
LogP5.64
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390280) has the molecular formula C36H44ClN5O4 and a molecular weight of 646.23 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)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-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID67390280
Molecular FormulaC36H44ClN5O4
Molecular Weight646.23 g/mol
Exact Mass645.31
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)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(N4CCNC(=O)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H44ClN5O4/c1-23(2)46-32-19-30-26(17-31(32)45-4)18-35(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(20-39-33)40(3)21-24-5-11-28(12-6-24)41-16-15-38-34(43)22-41/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3,(H,38,43)/t24?,28?,36-/m0/s1
InChIKeyATBRFGBPELIIFJ-ZUWXBNTRSA-N
XLogP5.64
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)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-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 67390280) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)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-(3-oxopiperazin-1-yl)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-(3-oxopiperazin-1-yl)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(N4CCNC(=O)C4)CC3)cn1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is ATBRFGBPELIIFJ-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H44ClN5O4/c1-23(2)46-32-19-30-26(17-31(32)45-4)18-35(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(20-39-33)40(3)21-24-5-11-28(12-6-24)41-16-15-38-34(43)22-41/h7-10,13-14,17,19-20,23-24,28,36H,5-6,11-12,15-16,18,21-22H2,1-4H3,(H,38,43)/t24?,28?,36-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 646.23 g/mol, XLogP of 5.64, 9 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-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).