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

C29H38N4O — CID 3008912

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc4ccn(C)c4c3)CC2)CC1
InChIInChI=1S/C29H38N4O/c1-21-6-5-7-22(2)27(21)28(34)32-18-13-29(3,14-19-32)33-16-11-24(12-17-33)30-25-9-8-23-10-15-31(4)26(23)20-25/h5-10,15,20,24,30H,11-14,16-19H2,1-4H3
InChIKeyNKKVEHXLRJSJIK-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.37
Rot. Bonds4

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

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008912) 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-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008912
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc4ccn(C)c4c3)CC2)CC1
InChIInChI=1S/C29H38N4O/c1-21-6-5-7-22(2)27(21)28(34)32-18-13-29(3,14-19-32)33-16-11-24(12-17-33)30-25-9-8-23-10-15-31(4)26(23)20-25/h5-10,15,20,24,30H,11-14,16-19H2,1-4H3
InChIKeyNKKVEHXLRJSJIK-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-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone (CID 3008912) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc4ccn(C)c4c3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is NKKVEHXLRJSJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-21-6-5-7-22(2)27(21)28(34)32-18-13-29(3,14-19-32)33-16-11-24(12-17-33)30-25-9-8-23-10-15-31(4)26(23)20-25/h5-10,15,20,24,30H,11-14,16-19H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-6-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-6-yl)amino]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).