(3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C29H41N5O2 — CID 174692026

About (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

(3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 174692026) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 174692026
• Molecular Formula: C29H41N5O2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.33
• IUPAC Name: (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CCCCCC(=O)N(C)[C@@H]1CCc2ccc(C(=O)N(C)C3CCN(c4cc(C)nc(C)n4)CC3)cc21
• InChI: InChI=1S/C29H41N5O2/c1-6-7-8-9-28(35)33(5)26-13-12-22-10-11-23(19-25(22)26)29(36)32(4)24-14-16-34(17-15-24)27-18-20(2)30-21(3)31-27/h10-11,18-19,24,26H,6-9,12-17H2,1-5H3/t26-/m1/s1
• InChIKey: IOAOTJMLYDQJFF-AREMUKBSSA-N
• XLogP: 4.86
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 174692026) is (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CCCCCC(=O)N(C)[C@@H]1CCc2ccc(C(=O)N(C)C3CCN(c4cc(C)nc(C)n4)CC3)cc21.

What is the InChIKey of (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is IOAOTJMLYDQJFF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-6-7-8-9-28(35)33(5)26-13-12-22-10-11-23(19-25(22)26)29(36)32(4)24-14-16-34(17-15-24)27-18-20(2)30-21(3)31-27/h10-11,18-19,24,26H,6-9,12-17H2,1-5H3/t26-/m1/s1.

What are the key properties of (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

(3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[hexanoyl(methyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 174692026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).