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

C44H50N8O2 — CID 70204142

IUPAC7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCN(C2CCC(c3cn(C)c4ccc(C#N)cc34)CC2)CC1.COc1ccc2cccnc2c1N1CCNCC1
InChIInChI=1S/C30H33N5O.C14H17N3O/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;1-18-12-5-4-11-3-2-6-16-13(11)14(12)17-9-7-15-8-10-17/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3;2-6,15H,7-10H2,1H3
InChIKeyVSAYJPMTEVHGGD-UHFFFAOYSA-N
MW722.94 g/mol
LogP7.11
Rot. Bonds6

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

7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (PubChem CID 70204142) has the molecular formula C44H50N8O2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
PubChem CID70204142
Molecular FormulaC44H50N8O2
Molecular Weight722.94 g/mol
Exact Mass722.41
IUPAC Name7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCN(C2CCC(c3cn(C)c4ccc(C#N)cc34)CC2)CC1.COc1ccc2cccnc2c1N1CCNCC1
InChIInChI=1S/C30H33N5O.C14H17N3O/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;1-18-12-5-4-11-3-2-6-16-13(11)14(12)17-9-7-15-8-10-17/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3;2-6,15H,7-10H2,1H3
InChIKeyVSAYJPMTEVHGGD-UHFFFAOYSA-N
XLogP7.11
TPSA94.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (CID 70204142) is 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 7-methoxy-8-piperazin-1-ylquinoline;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.COc1ccc2cccnc2c1N1CCNCC1.
What is the InChIKey of 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The InChIKey is VSAYJPMTEVHGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O.C14H17N3O/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;1-18-12-5-4-11-3-2-6-16-13(11)14(12)17-9-7-15-8-10-17/h3-5,8,11-13,18,20,22,24H,6-7,9-10,14-17H2,1-2H3;2-6,15H,7-10H2,1H3.
What are the key properties of 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile has a molecular weight of 722.94 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-piperazin-1-ylquinoline;3-[4-[4-(7-methoxyquinolin-8-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 70204142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).