1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C56H62N10O2S2 — CID 174191992

About 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 174191992) has the molecular formula C56H62N10O2S2 and a molecular weight of 971.31 g/mol. Its IUPAC name is 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 174191992
• Molecular Formula: C56H62N10O2S2
• Molecular Weight: 971.31 g/mol
• Exact Mass: 970.45
• IUPAC Name: 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5C)n3)CC[C@@H](c3nccs3)C4)C2)C1.C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5C)n3)CC[C@H](c3nccs3)C4)C2)C1
• InChI: InChI=1S/2C28H31N5OS/c2*1-4-24(34)33-16-28(17-33)10-12-32(15-28)27-30-23-14-20(26-29-11-13-35-26)8-9-22(23)25(31-27)21-7-5-6-18(2)19(21)3/h2*4-7,11,13,20H,1,8-10,12,14-17H2,2-3H3/t2*20-/m10/s1
• InChIKey: QJTFHKHMNNZWLY-ZCLATKBISA-N
• XLogP: 9.43
• TPSA: 124.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.31
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 174191992) is 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5C)n3)CC[C@@H](c3nccs3)C4)C2)C1.C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5C)n3)CC[C@H](c3nccs3)C4)C2)C1.

What is the InChIKey of 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is QJTFHKHMNNZWLY-ZCLATKBISA-N. The full InChI is InChI=1S/2C28H31N5OS/c2*1-4-24(34)33-16-28(17-33)10-12-32(15-28)27-30-23-14-20(26-29-11-13-35-26)8-9-22(23)25(31-27)21-7-5-6-18(2)19(21)3/h2*4-7,11,13,20H,1,8-10,12,14-17H2,2-3H3/t2*20-/m10/s1.

What are the key properties of 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 971.31 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(7S)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one;1-[7-[(7R)-4-(2,3-dimethylphenyl)-7-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174191992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).