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

C38H47ClN4O5 — CID 67391299

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-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)cc1OC)C(=O)C2
InChIInChI=1S/C38H47ClN4O5/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-37(45)43(38(31)26-8-10-28(39)11-9-26)32-15-14-30(20-33(32)46-4)41(3)22-25-6-12-29(13-7-25)42-17-16-40-36(44)23-42/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3,(H,40,44)/t25?,29?,38-/m0/s1
InChIKeyUUIBRRARLBWRNX-CJZYLAFRSA-N
MW675.27 g/mol
LogP6.25
Rot. Bonds10

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67391299) has the molecular formula C38H47ClN4O5 and a molecular weight of 675.27 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID67391299
Molecular FormulaC38H47ClN4O5
Molecular Weight675.27 g/mol
Exact Mass674.32
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-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)cc1OC)C(=O)C2
InChIInChI=1S/C38H47ClN4O5/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-37(45)43(38(31)26-8-10-28(39)11-9-26)32-15-14-30(20-33(32)46-4)41(3)22-25-6-12-29(13-7-25)42-17-16-40-36(44)23-42/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3,(H,40,44)/t25?,29?,38-/m0/s1
InChIKeyUUIBRRARLBWRNX-CJZYLAFRSA-N
XLogP6.25
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.27
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-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-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 67391299) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-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)cc1OC)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is UUIBRRARLBWRNX-CJZYLAFRSA-N. The full InChI is InChI=1S/C38H47ClN4O5/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-37(45)43(38(31)26-8-10-28(39)11-9-26)32-15-14-30(20-33(32)46-4)41(3)22-25-6-12-29(13-7-25)42-17-16-40-36(44)23-42/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3,(H,40,44)/t25?,29?,38-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 675.27 g/mol, XLogP of 6.25, 10 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-[2-methoxy-4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67391299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).