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

C38H46ClN5O5 — CID 67389389

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCC1CCCO1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C38H46ClN5O5/c1-41(21-25-6-12-29(13-7-25)43-22-37(46)42(2)24-43)35-15-14-30(20-40-35)44-36(45)18-27-17-33(47-3)34(49-23-31-5-4-16-48-31)19-32(27)38(44)26-8-10-28(39)11-9-26/h8-11,14-15,17,19-20,25,29,31,38H,4-7,12-13,16,18,21-24H2,1-3H3/t25?,29?,31?,38-/m0/s1
InChIKeySWAFNVMILLLOBL-LMVXOEPLSA-N
MW688.27 g/mol
LogP5.71
Rot. Bonds10

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 67389389) has the molecular formula C38H46ClN5O5 and a molecular weight of 688.27 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
PubChem CID67389389
Molecular FormulaC38H46ClN5O5
Molecular Weight688.27 g/mol
Exact Mass687.32
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCC1CCCO1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C38H46ClN5O5/c1-41(21-25-6-12-29(13-7-25)43-22-37(46)42(2)24-43)35-15-14-30(20-40-35)44-36(45)18-27-17-33(47-3)34(49-23-31-5-4-16-48-31)19-32(27)38(44)26-8-10-28(39)11-9-26/h8-11,14-15,17,19-20,25,29,31,38H,4-7,12-13,16,18,21-24H2,1-3H3/t25?,29?,31?,38-/m0/s1
InChIKeySWAFNVMILLLOBL-LMVXOEPLSA-N
XLogP5.71
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-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-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one (CID 67389389) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OCC1CCCO1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The InChIKey is SWAFNVMILLLOBL-LMVXOEPLSA-N. The full InChI is InChI=1S/C38H46ClN5O5/c1-41(21-25-6-12-29(13-7-25)43-22-37(46)42(2)24-43)35-15-14-30(20-40-35)44-36(45)18-27-17-33(47-3)34(49-23-31-5-4-16-48-31)19-32(27)38(44)26-8-10-28(39)11-9-26/h8-11,14-15,17,19-20,25,29,31,38H,4-7,12-13,16,18,21-24H2,1-3H3/t25?,29?,31?,38-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 688.27 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).