6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C29H32N4O2S — CID 71477288

About 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71477288) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 71477288
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: C[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C(=O)c1csc2ccccc12
• InChI: InChI=1S/C29H32N4O2S/c1-19-16-32(12-13-33(19)29(34)25-18-36-26-10-6-5-9-22(25)26)28-23(15-30)21-11-14-35-17-24(21)27(31-28)20-7-3-2-4-8-20/h5-6,9-10,18-20H,2-4,7-8,11-14,16-17H2,1H3/t19-/m1/s1
• InChIKey: PKFYMBNKTFOKBE-LJQANCHMSA-N
• XLogP: 5.64
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 71477288) is 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is C[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C(=O)c1csc2ccccc12.

What is the InChIKey of 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is PKFYMBNKTFOKBE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-19-16-32(12-13-33(19)29(34)25-18-36-26-10-6-5-9-22(25)26)28-23(15-30)21-11-14-35-17-24(21)27(31-28)20-7-3-2-4-8-20/h5-6,9-10,18-20H,2-4,7-8,11-14,16-17H2,1H3/t19-/m1/s1.

What are the key properties of 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 500.67 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).