3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

C32H35N5O2 — CID 20701132

IUPAC3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cc(C5OCCO5)cc5cccnc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C32H35N5O2/c1-35-21-28(27-17-22(20-33)4-9-29(27)35)23-5-7-26(8-6-23)36-11-13-37(14-12-36)30-19-25(32-38-15-16-39-32)18-24-3-2-10-34-31(24)30/h2-4,9-10,17-19,21,23,26,32H,5-8,11-16H2,1H3
InChIKeyUJHHSMWHRWQDGH-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.49
Rot. Bonds4

About 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (PubChem CID 20701132) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
PubChem CID20701132
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cc(C5OCCO5)cc5cccnc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C32H35N5O2/c1-35-21-28(27-17-22(20-33)4-9-29(27)35)23-5-7-26(8-6-23)36-11-13-37(14-12-36)30-19-25(32-38-15-16-39-32)18-24-3-2-10-34-31(24)30/h2-4,9-10,17-19,21,23,26,32H,5-8,11-16H2,1H3
InChIKeyUJHHSMWHRWQDGH-UHFFFAOYSA-N
XLogP5.49
TPSA66.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (CID 20701132) is 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is Cn1cc(C2CCC(N3CCN(c4cc(C5OCCO5)cc5cccnc45)CC3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The InChIKey is UJHHSMWHRWQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-35-21-28(27-17-22(20-33)4-9-29(27)35)23-5-7-26(8-6-23)36-11-13-37(14-12-36)30-19-25(32-38-15-16-39-32)18-24-3-2-10-34-31(24)30/h2-4,9-10,17-19,21,23,26,32H,5-8,11-16H2,1H3.
What are the key properties of 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile has a molecular weight of 521.67 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[6-(1,3-dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 20701132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).