5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

C24H28ClN3O2 — CID 167451868

IUPAC5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cc(OCCCCN3CCN(c4ccccc4Cl)CC3)ccc2C2CC12
InChIInChI=1S/C24H28ClN3O2/c25-21-5-1-2-6-23(21)28-12-10-27(11-13-28)9-3-4-14-30-17-7-8-18-19-16-20(19)24(29)26-22(18)15-17/h1-2,5-8,15,19-20H,3-4,9-14,16H2,(H,26,29)
InChIKeyOVYJTUBWDQDHPD-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.38
Rot. Bonds7

About 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (PubChem CID 167451868) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.

Molecular Properties

Compound Name5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
PubChem CID167451868
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cc(OCCCCN3CCN(c4ccccc4Cl)CC3)ccc2C2CC12
InChIInChI=1S/C24H28ClN3O2/c25-21-5-1-2-6-23(21)28-12-10-27(11-13-28)9-3-4-14-30-17-7-8-18-19-16-20(19)24(29)26-22(18)15-17/h1-2,5-8,15,19-20H,3-4,9-14,16H2,(H,26,29)
InChIKeyOVYJTUBWDQDHPD-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451833
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate
CID 90208297
4-(aminomethyl)-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-naphthalen-2-one
CID 147533941
3-chloro-5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072327
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The IUPAC name of 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (CID 167451868) is 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.
What is the SMILES notation for 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The canonical SMILES for 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is O=C1Nc2cc(OCCCCN3CCN(c4ccccc4Cl)CC3)ccc2C2CC12.
What is the InChIKey of 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The InChIKey is OVYJTUBWDQDHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-21-5-1-2-6-23(21)28-12-10-27(11-13-28)9-3-4-14-30-17-7-8-18-19-16-20(19)24(29)26-22(18)15-17/h1-2,5-8,15,19-20H,3-4,9-14,16H2,(H,26,29).
What are the key properties of 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one has a molecular weight of 425.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is sourced from PubChem (CID 167451868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).