1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide

C29H40N6O2 — CID 138594696

About 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide

1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide (PubChem CID 138594696) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
• PubChem CID: 138594696
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)N(CCCN1CCCCC1)CC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
• InChI: InChI=1S/C29H40N6O2/c30-26(36)21-9-10-23-25(19-21)35(16-6-15-33-13-4-1-5-14-33)20-29(23)11-17-34(18-12-29)28-31-24-8-3-2-7-22(24)27(37)32-28/h9-10,19H,1-8,11-18,20H2,(H2,30,36)(H,31,32,37)
• InChIKey: OVPCESCBBSMLBC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 98.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide?

The IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide (CID 138594696) is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide.

What is the SMILES notation for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide?

The canonical SMILES for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide is NC(=O)c1ccc2c(c1)N(CCCN1CCCCC1)CC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1.

What is the InChIKey of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide?

The InChIKey is OVPCESCBBSMLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c30-26(36)21-9-10-23-25(19-21)35(16-6-15-33-13-4-1-5-14-33)20-29(23)11-17-34(18-12-29)28-31-24-8-3-2-7-22(24)27(37)32-28/h9-10,19H,1-8,11-18,20H2,(H2,30,36)(H,31,32,37).

What are the key properties of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide?

1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 138594696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).