(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C22H32N4O2 — CID 98057959

About (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98057959) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

• Compound Name: (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
• PubChem CID: 98057959
• Molecular Formula: C22H32N4O2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.25
• IUPAC Name: (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
• SMILES: CN(C)CCCNC(=O)[C@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1
• InChI: InChI=1S/C22H32N4O2/c1-21-10-9-15(13-17(21)20(28)23-11-6-12-26(2)3)22(14-21)24-18-8-5-4-7-16(18)19(27)25-22/h4-5,7-8,15,17,24H,6,9-14H2,1-3H3,(H,23,28)(H,25,27)/t15-,17+,21+,22-/m0/s1
• InChIKey: BNIJVJNTGTUGBB-NAYASGRBSA-N
• XLogP: 2.43
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The IUPAC name of (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98057959) is (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

What is the SMILES notation for (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The canonical SMILES for (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is CN(C)CCCNC(=O)[C@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1.

What is the InChIKey of (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

The InChIKey is BNIJVJNTGTUGBB-NAYASGRBSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-21-10-9-15(13-17(21)20(28)23-11-6-12-26(2)3)22(14-21)24-18-8-5-4-7-16(18)19(27)25-22/h4-5,7-8,15,17,24H,6,9-14H2,1-3H3,(H,23,28)(H,25,27)/t15-,17+,21+,22-/m0/s1.

What are the key properties of (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?

(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98057959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).