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

C25H28ClN3O3S — CID 137416877

IUPAC5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H28ClN3O3S/c26-18-14-16-13-17(15-29-10-8-25(31,9-11-29)19-5-4-12-33-19)32-22(16)20-21(18)27-23(30)28-24(20)6-2-1-3-7-24/h4-5,12-14,31H,1-3,6-11,15H2,(H2,27,28,30)
InChIKeyKMPPOOJMFPOCCC-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.93
Rot. Bonds3

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

5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416877) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416877
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C25H28ClN3O3S/c26-18-14-16-13-17(15-29-10-8-25(31,9-11-29)19-5-4-12-33-19)32-22(16)20-21(18)27-23(30)28-24(20)6-2-1-3-7-24/h4-5,12-14,31H,1-3,6-11,15H2,(H2,27,28,30)
InChIKeyKMPPOOJMFPOCCC-UHFFFAOYSA-N
XLogP5.93
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-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-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416877) is 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-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-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CN4CCC(O)(c5cccs5)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is KMPPOOJMFPOCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c26-18-14-16-13-17(15-29-10-8-25(31,9-11-29)19-5-4-12-33-19)32-22(16)20-21(18)27-23(30)28-24(20)6-2-1-3-7-24/h4-5,12-14,31H,1-3,6-11,15H2,(H2,27,28,30).
What are the key properties of 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 486.04 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).