5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C25H32ClN5O3 — CID 137416304

IUPAC5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCN(C(=O)N5CCCC5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H32ClN5O3/c26-19-15-17-14-18(16-29-10-12-31(13-11-29)24(33)30-8-4-5-9-30)34-22(17)20-21(19)27-23(32)28-25(20)6-2-1-3-7-25/h14-15H,1-13,16H2,(H2,27,28,32)
InChIKeyXBFPDFKBXXYGNL-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.71
Rot. Bonds2

About 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416304) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416304
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCN(C(=O)N5CCCC5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H32ClN5O3/c26-19-15-17-14-18(16-29-10-12-31(13-11-29)24(33)30-8-4-5-9-30)34-22(17)20-21(19)27-23(32)28-25(20)6-2-1-3-7-25/h14-15H,1-13,16H2,(H2,27,28,32)
InChIKeyXBFPDFKBXXYGNL-UHFFFAOYSA-N
XLogP4.71
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416304) is 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CN4CCN(C(=O)N5CCCC5)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is XBFPDFKBXXYGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c26-19-15-17-14-18(16-29-10-12-31(13-11-29)24(33)30-8-4-5-9-30)34-22(17)20-21(19)27-23(32)28-25(20)6-2-1-3-7-25/h14-15H,1-13,16H2,(H2,27,28,32).
What are the key properties of 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 486.02 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).