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

C36H44ClN5O5 — CID 58437888

IUPAC(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(CO)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H44ClN5O5/c1-23(2)47-32-17-30-26(15-31(32)46-4)16-34(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(18-38-33)39(3)19-24-5-11-28(12-6-24)40-20-35(45)41(21-40)22-43/h7-10,13-15,17-18,23-24,28,36,43H,5-6,11-12,16,19-22H2,1-4H3/t24?,28?,36-/m0/s1
InChIKeyCNAYZLALLHEEBB-ZUWXBNTRSA-N
MW662.23 g/mol
LogP5.26
Rot. Bonds10

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

(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437888) has the molecular formula C36H44ClN5O5 and a molecular weight of 662.23 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437888
Molecular FormulaC36H44ClN5O5
Molecular Weight662.23 g/mol
Exact Mass661.30
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(CO)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H44ClN5O5/c1-23(2)47-32-17-30-26(15-31(32)46-4)16-34(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(18-38-33)39(3)19-24-5-11-28(12-6-24)40-20-35(45)41(21-40)22-43/h7-10,13-15,17-18,23-24,28,36,43H,5-6,11-12,16,19-22H2,1-4H3/t24?,28?,36-/m0/s1
InChIKeyCNAYZLALLHEEBB-ZUWXBNTRSA-N
XLogP5.26
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-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)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437888) is (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(CO)C4)CC3)cn1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is CNAYZLALLHEEBB-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H44ClN5O5/c1-23(2)47-32-17-30-26(15-31(32)46-4)16-34(44)42(36(30)25-7-9-27(37)10-8-25)33-14-13-29(18-38-33)39(3)19-24-5-11-28(12-6-24)40-20-35(45)41(21-40)22-43/h7-10,13-15,17-18,23-24,28,36,43H,5-6,11-12,16,19-22H2,1-4H3/t24?,28?,36-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 662.23 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).