3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

C30H33N5O — CID 18414163

IUPAC3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCN(C2CCC(c3cn(C)c4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C30H33N5O/c1-33-20-26(25-18-21(19-31)5-11-27(25)33)22-6-9-24(10-7-22)34-14-16-35(17-15-34)30-28(36-2)12-8-23-4-3-13-32-29(23)30/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3
InChIKeyKHHVULIUCLDSNT-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.46
Rot. Bonds4

About 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (PubChem CID 18414163) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
PubChem CID18414163
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCN(C2CCC(c3cn(C)c4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C30H33N5O/c1-33-20-26(25-18-21(19-31)5-11-27(25)33)22-6-9-24(10-7-22)34-14-16-35(17-15-34)30-28(36-2)12-8-23-4-3-13-32-29(23)30/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3
InChIKeyKHHVULIUCLDSNT-UHFFFAOYSA-N
XLogP5.46
TPSA57.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (CID 18414163) is 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is COc1ccc2cccnc2c1N1CCN(C2CCC(c3cn(C)c4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The InChIKey is KHHVULIUCLDSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-33-20-26(25-18-21(19-31)5-11-27(25)33)22-6-9-24(10-7-22)34-14-16-35(17-15-34)30-28(36-2)12-8-23-4-3-13-32-29(23)30/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3.
What are the key properties of 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile has a molecular weight of 479.63 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 18414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).