2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H27ClN4O2 — CID 138594969

IUPAC2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2
InChIInChI=1S/C22H27ClN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29)
InChIKeyZPMJHPPAFDZXFG-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 138594969) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID138594969
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2
InChIInChI=1S/C22H27ClN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29)
InChIKeyZPMJHPPAFDZXFG-UHFFFAOYSA-N
XLogP2.65
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137701512
2-(4-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594369
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
CID 138594235
4-chloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594363
2-(4,6-dichlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594378
2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594414
2-[1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594506
6-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594528
2-[4,6-dichloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594578
4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594607
4,6-dichloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594631
4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594667

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 138594969) is 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2.
What is the InChIKey of 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ZPMJHPPAFDZXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29).
What are the key properties of 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 414.94 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 138594969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).