2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C27H29ClN4O3 — CID 137416172

About 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416172) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• PubChem CID: 137416172
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• SMILES: O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)oc3c2C2(CCCCC2)N1
• InChI: InChI=1S/C27H29ClN4O3/c28-20-15-19-16-21(25(33)32-13-11-31(12-14-32)17-18-7-3-1-4-8-18)35-24(19)22-23(20)29-26(34)30-27(22)9-5-2-6-10-27/h1,3-4,7-8,15-16H,2,5-6,9-14,17H2,(H2,29,30,34)
• InChIKey: JZHXEGLSPDNWMN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416172) is 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

What is the SMILES notation for 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The canonical SMILES for 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)oc3c2C2(CCCCC2)N1.

What is the InChIKey of 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The InChIKey is JZHXEGLSPDNWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c28-20-15-19-16-21(25(33)32-13-11-31(12-14-32)17-18-7-3-1-4-8-18)35-24(19)22-23(20)29-26(34)30-27(22)9-5-2-6-10-27/h1,3-4,7-8,15-16H,2,5-6,9-14,17H2,(H2,29,30,34).

What are the key properties of 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 493.01 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazine-1-carbonyl)-5-chlorospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).