5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C23H29ClN4O3 — CID 137416215

About 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416215) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• PubChem CID: 137416215
• Molecular Formula: C23H29ClN4O3
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.19
• IUPAC Name: 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• SMILES: O=C1Nc2c(Cl)cc3cc(CNCCCN4CCCC4=O)oc3c2C2(CCCCC2)N1
• InChI: InChI=1S/C23H29ClN4O3/c24-17-13-15-12-16(14-25-9-5-11-28-10-4-6-18(28)29)31-21(15)19-20(17)26-22(30)27-23(19)7-2-1-3-8-23/h12-13,25H,1-11,14H2,(H2,26,27,30)
• InChIKey: NSIVZVYJYQTFHP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	4.48
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 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The IUPAC name of 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416215) is 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

What is the SMILES notation for 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The canonical SMILES for 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CNCCCN4CCCC4=O)oc3c2C2(CCCCC2)N1.

What is the InChIKey of 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The InChIKey is NSIVZVYJYQTFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c24-17-13-15-12-16(14-25-9-5-11-28-10-4-6-18(28)29)31-21(15)19-20(17)26-22(30)27-23(19)7-2-1-3-8-23/h12-13,25H,1-11,14H2,(H2,26,27,30).

What are the key properties of 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 444.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).