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

C35H42ClN5O4 — CID 58438117

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CNC(=O)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C35H42ClN5O4/c1-22(2)45-31-17-29-25(15-30(31)44-4)16-34(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)39(3)19-23-5-11-27(12-6-23)40-20-33(42)38-21-40/h7-10,13-15,17-18,22-23,27,35H,5-6,11-12,16,19-21H2,1-4H3,(H,38,42)/t23?,27?,35-/m0/s1
InChIKeyBEFLWIRXNZLLSF-MWUZGLSMSA-N
MW632.21 g/mol
LogP5.59
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438117) has the molecular formula C35H42ClN5O4 and a molecular weight of 632.21 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438117
Molecular FormulaC35H42ClN5O4
Molecular Weight632.21 g/mol
Exact Mass631.29
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CNC(=O)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C35H42ClN5O4/c1-22(2)45-31-17-29-25(15-30(31)44-4)16-34(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)39(3)19-23-5-11-27(12-6-23)40-20-33(42)38-21-40/h7-10,13-15,17-18,22-23,27,35H,5-6,11-12,16,19-21H2,1-4H3,(H,38,42)/t23?,27?,35-/m0/s1
InChIKeyBEFLWIRXNZLLSF-MWUZGLSMSA-N
XLogP5.59
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.21
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-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-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438117) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-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(N4CNC(=O)C4)CC3)nc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is BEFLWIRXNZLLSF-MWUZGLSMSA-N. The full InChI is InChI=1S/C35H42ClN5O4/c1-22(2)45-31-17-29-25(15-30(31)44-4)16-34(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)39(3)19-23-5-11-27(12-6-23)40-20-33(42)38-21-40/h7-10,13-15,17-18,22-23,27,35H,5-6,11-12,16,19-21H2,1-4H3,(H,38,42)/t23?,27?,35-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 632.21 g/mol, XLogP of 5.59, 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-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).