5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C27H26ClN5O3 — CID 137416291

About 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416291) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• PubChem CID: 137416291
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• SMILES: CN(Cc1ccc(-n2ccnc2)cc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
• InChI: InChI=1S/C27H26ClN5O3/c1-32(15-17-5-7-19(8-6-17)33-12-11-29-16-33)25(34)21-14-18-13-20(28)23-22(24(18)36-21)27(31-26(35)30-23)9-3-2-4-10-27/h5-8,11-14,16H,2-4,9-10,15H2,1H3,(H2,30,31,35)
• InChIKey: QDJKNDQGPKWJLP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The IUPAC name of 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416291) is 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(Cc1ccc(-n2ccnc2)cc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.

What is the InChIKey of 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The InChIKey is QDJKNDQGPKWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-32(15-17-5-7-19(8-6-17)33-12-11-29-16-33)25(34)21-14-18-13-20(28)23-22(24(18)36-21)27(31-26(35)30-23)9-3-2-4-10-27/h5-8,11-14,16H,2-4,9-10,15H2,1H3,(H2,30,31,35).

What are the key properties of 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).