(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone

C29H38N4O — CID 3008911

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3cccc4ccn(C)c34)CC2)CC1
InChIInChI=1S/C29H38N4O/c1-21-7-5-8-22(2)26(21)28(34)32-19-14-29(3,15-20-32)33-17-12-24(13-18-33)30-25-10-6-9-23-11-16-31(4)27(23)25/h5-11,16,24,30H,12-15,17-20H2,1-4H3
InChIKeyVSXCLFPMMBCXQW-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.37
Rot. Bonds4

About (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008911) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008911
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3cccc4ccn(C)c34)CC2)CC1
InChIInChI=1S/C29H38N4O/c1-21-7-5-8-22(2)26(21)28(34)32-19-14-29(3,15-20-32)33-17-12-24(13-18-33)30-25-10-6-9-23-11-16-31(4)27(23)25/h5-11,16,24,30H,12-15,17-20H2,1-4H3
InChIKeyVSXCLFPMMBCXQW-UHFFFAOYSA-N
XLogP5.37
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone (CID 3008911) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3cccc4ccn(C)c34)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VSXCLFPMMBCXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-21-7-5-8-22(2)26(21)28(34)32-19-14-29(3,15-20-32)33-17-12-24(13-18-33)30-25-10-6-9-23-11-16-31(4)27(23)25/h5-11,16,24,30H,12-15,17-20H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 458.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).