[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C25H25ClN2O3 — CID 1261814

IUPAC[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccc(Cl)c(C)c3n2)c1
InChIInChI=1S/C25H25ClN2O3/c1-16-4-3-5-18(14-16)22-15-20(19-6-7-21(26)17(2)23(19)27-22)24(29)28-10-8-25(9-11-28)30-12-13-31-25/h3-7,14-15H,8-13H2,1-2H3
InChIKeyBOKUFZDUUFLMBR-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.15
Rot. Bonds2

About [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 1261814) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID1261814
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccc(Cl)c(C)c3n2)c1
InChIInChI=1S/C25H25ClN2O3/c1-16-4-3-5-18(14-16)22-15-20(19-6-7-21(26)17(2)23(19)27-22)24(29)28-10-8-25(9-11-28)30-12-13-31-25/h3-7,14-15H,8-13H2,1-2H3
InChIKeyBOKUFZDUUFLMBR-UHFFFAOYSA-N
XLogP5.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-8-methyl-2-phenylquinolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17372354
(7-chloro-8-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17375501
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-fluoro-2-phenylquinolin-4-yl)methanone
CID 42750128
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38377787
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749888
(2-chloro-6,8-dimethylquinolin-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110299051
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
(3,5-dichloro-2-methoxyphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110763055
7-chloro-8-methyl-2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl chloride
CID 46779468
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)quinolin-2-yl]phenyl]propanamide
CID 46375271
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718430

Frequently Asked Questions

What is the IUPAC name of [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 1261814) is [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccc(Cl)c(C)c3n2)c1.
What is the InChIKey of [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is BOKUFZDUUFLMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-16-4-3-5-18(14-16)22-15-20(19-6-7-21(26)17(2)23(19)27-22)24(29)28-10-8-25(9-11-28)30-12-13-31-25/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 436.94 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 1261814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).