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

C28H31ClN4O3S — CID 137415971

IUPAC5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN1CCc2ccsc2C12CCN(C(=O)c1cc3cc(Cl)c4c(c3o1)C1(CCCCC1)NC(=O)N4)CC2
InChIInChI=1S/C28H31ClN4O3S/c1-32-11-5-17-6-14-37-24(17)28(32)9-12-33(13-10-28)25(34)20-16-18-15-19(29)22-21(23(18)36-20)27(31-26(35)30-22)7-3-2-4-8-27/h6,14-16H,2-5,7-13H2,1H3,(H2,30,31,35)
InChIKeyULTVCTGAPTUQIB-UHFFFAOYSA-N
MW539.10 g/mol
LogP6.06
Rot. Bonds1

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

5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415971) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415971
Molecular FormulaC28H31ClN4O3S
Molecular Weight539.10 g/mol
Exact Mass538.18
IUPAC Name5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCN1CCc2ccsc2C12CCN(C(=O)c1cc3cc(Cl)c4c(c3o1)C1(CCCCC1)NC(=O)N4)CC2
InChIInChI=1S/C28H31ClN4O3S/c1-32-11-5-17-6-14-37-24(17)28(32)9-12-33(13-10-28)25(34)20-16-18-15-19(29)22-21(23(18)36-20)27(31-26(35)30-22)7-3-2-4-8-27/h6,14-16H,2-5,7-13H2,1H3,(H2,30,31,35)
InChIKeyULTVCTGAPTUQIB-UHFFFAOYSA-N
XLogP6.06
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-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-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415971) is 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-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-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CN1CCc2ccsc2C12CCN(C(=O)c1cc3cc(Cl)c4c(c3o1)C1(CCCCC1)NC(=O)N4)CC2.
What is the InChIKey of 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is ULTVCTGAPTUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-32-11-5-17-6-14-37-24(17)28(32)9-12-33(13-10-28)25(34)20-16-18-15-19(29)22-21(23(18)36-20)27(31-26(35)30-22)7-3-2-4-8-27/h6,14-16H,2-5,7-13H2,1H3,(H2,30,31,35).
What are the key properties of 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 539.10 g/mol, XLogP of 6.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methylspiro[4,5-dihydrothieno[2,3-c]pyridine-7,4'-piperidine]-1'-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).