5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C27H29ClN4O3S — CID 137416084

IUPAC5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5(CC4)NCCc4sccc45)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C27H29ClN4O3S/c28-18-14-16-15-19(35-23(16)21-22(18)30-25(34)31-27(21)6-2-1-3-7-27)24(33)32-11-8-26(9-12-32)17-5-13-36-20(17)4-10-29-26/h5,13-15,29H,1-4,6-12H2,(H2,30,31,34)
InChIKeyHEJONUDFSVMWSU-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.72
Rot. Bonds1

About 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416084) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416084
Molecular FormulaC27H29ClN4O3S
Molecular Weight525.07 g/mol
Exact Mass524.16
IUPAC Name5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5(CC4)NCCc4sccc45)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C27H29ClN4O3S/c28-18-14-16-15-19(35-23(16)21-22(18)30-25(34)31-27(21)6-2-1-3-7-27)24(33)32-11-8-26(9-12-32)17-5-13-36-20(17)4-10-29-26/h5,13-15,29H,1-4,6-12H2,(H2,30,31,34)
InChIKeyHEJONUDFSVMWSU-UHFFFAOYSA-N
XLogP5.72
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)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-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416084) is 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5(CC4)NCCc4sccc45)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is HEJONUDFSVMWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c28-18-14-16-15-19(35-23(16)21-22(18)30-25(34)31-27(21)6-2-1-3-7-27)24(33)32-11-8-26(9-12-32)17-5-13-36-20(17)4-10-29-26/h5,13-15,29H,1-4,6-12H2,(H2,30,31,34).
What are the key properties of 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 525.07 g/mol, XLogP of 5.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(spiro[6,7-dihydro-5H-thieno[3,2-c]pyridine-4,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).