7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

C37H46ClN5O4 — CID 67390066

IUPAC7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H46ClN5O4/c1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42/h8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3
InChIKeyUJVWNBARULXKPW-UHFFFAOYSA-N
MW660.26 g/mol
LogP6.07
Rot. Bonds9

About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390066) has the molecular formula C37H46ClN5O4 and a molecular weight of 660.26 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
PubChem CID67390066
Molecular FormulaC37H46ClN5O4
Molecular Weight660.26 g/mol
Exact Mass659.32
IUPAC Name7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H46ClN5O4/c1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42/h8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3
InChIKeyUJVWNBARULXKPW-UHFFFAOYSA-N
XLogP6.07
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (CID 67390066) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is UJVWNBARULXKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O4/c1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42/h8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3.
What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 660.26 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).