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

C29H40N6O2 — CID 138594262

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

1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide (PubChem CID 138594262) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
• PubChem CID: 138594262
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
• SMILES: CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccc(C(=O)NCCN3CCCCC3)cc21
• InChI: InChI=1S/C29H40N6O2/c1-33-20-29(11-16-35(17-12-29)28-31-24-8-4-3-7-22(24)27(37)32-28)23-10-9-21(19-25(23)33)26(36)30-13-18-34-14-5-2-6-15-34/h9-10,19H,2-8,11-18,20H2,1H3,(H,30,36)(H,31,32,37)
• InChIKey: TVYHTXJKBGHRJG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide (CID 138594262) is 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide.

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

The canonical SMILES for 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide is CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccc(C(=O)NCCN3CCCCC3)cc21.

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

The InChIKey is TVYHTXJKBGHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-33-20-29(11-16-35(17-12-29)28-31-24-8-4-3-7-22(24)27(37)32-28)23-10-9-21(19-25(23)33)26(36)30-13-18-34-14-5-2-6-15-34/h9-10,19H,2-8,11-18,20H2,1H3,(H,30,36)(H,31,32,37).

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

1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 138594262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).