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

C25H30ClN5O2 — CID 137416230

IUPAC5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCCC(Cn5ccnc5)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H30ClN5O2/c26-20-12-18-11-19(15-30-9-4-5-17(13-30)14-31-10-8-27-16-31)33-23(18)21-22(20)28-24(32)29-25(21)6-2-1-3-7-25/h8,10-12,16-17H,1-7,9,13-15H2,(H2,28,29,32)
InChIKeyXZIRZVZAJDVCAM-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.49
Rot. Bonds4

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

5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416230) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416230
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCCC(Cn5ccnc5)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H30ClN5O2/c26-20-12-18-11-19(15-30-9-4-5-17(13-30)14-31-10-8-27-16-31)33-23(18)21-22(20)28-24(32)29-25(21)6-2-1-3-7-25/h8,10-12,16-17H,1-7,9,13-15H2,(H2,28,29,32)
InChIKeyXZIRZVZAJDVCAM-UHFFFAOYSA-N
XLogP5.49
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-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-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416230) is 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-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-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CN4CCCC(Cn5ccnc5)C4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is XZIRZVZAJDVCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c26-20-12-18-11-19(15-30-9-4-5-17(13-30)14-31-10-8-27-16-31)33-23(18)21-22(20)28-24(32)29-25(21)6-2-1-3-7-25/h8,10-12,16-17H,1-7,9,13-15H2,(H2,28,29,32).
What are the key properties of 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 468.00 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).