6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile

C26H31N5O — CID 131670359

IUPAC6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile
SMILESCC(=O)N1CCN(C2CCC3(c4ccccc4)CCN(c4ccc(C#N)cn4)C3C2)CC1
InChIInChI=1S/C26H31N5O/c1-20(32)29-13-15-30(16-14-29)23-9-10-26(22-5-3-2-4-6-22)11-12-31(24(26)17-23)25-8-7-21(18-27)19-28-25/h2-8,19,23-24H,9-17H2,1H3
InChIKeyOKQRVGTUIPLKAY-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.19
Rot. Bonds3

About 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile

6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile (PubChem CID 131670359) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile
PubChem CID131670359
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile
SMILESCC(=O)N1CCN(C2CCC3(c4ccccc4)CCN(c4ccc(C#N)cn4)C3C2)CC1
InChIInChI=1S/C26H31N5O/c1-20(32)29-13-15-30(16-14-29)23-9-10-26(22-5-3-2-4-6-22)11-12-31(24(26)17-23)25-8-7-21(18-27)19-28-25/h2-8,19,23-24H,9-17H2,1H3
InChIKeyOKQRVGTUIPLKAY-UHFFFAOYSA-N
XLogP3.19
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile (CID 131670359) is 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile is CC(=O)N1CCN(C2CCC3(c4ccccc4)CCN(c4ccc(C#N)cn4)C3C2)CC1.
What is the InChIKey of 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile?
The InChIKey is OKQRVGTUIPLKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-20(32)29-13-15-30(16-14-29)23-9-10-26(22-5-3-2-4-6-22)11-12-31(24(26)17-23)25-8-7-21(18-27)19-28-25/h2-8,19,23-24H,9-17H2,1H3.
What are the key properties of 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile?
6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile has a molecular weight of 429.57 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 131670359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).