10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid

C21H20ClNO4 — CID 135314056

IUPAC10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1CC21CCC1
InChIInChI=1S/C21H20ClNO4/c22-16-7-14-13(6-19(16)27-11-12-2-3-12)9-21(4-1-5-21)23-10-15(20(25)26)18(24)8-17(14)23/h6-8,10,12H,1-5,9,11H2,(H,25,26)
InChIKeyPSSFHWWDXVQFIU-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.09
Rot. Bonds4

About 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid

10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (PubChem CID 135314056) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
PubChem CID135314056
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1CC21CCC1
InChIInChI=1S/C21H20ClNO4/c22-16-7-14-13(6-19(16)27-11-12-2-3-12)9-21(4-1-5-21)23-10-15(20(25)26)18(24)8-17(14)23/h6-8,10,12H,1-5,9,11H2,(H,25,26)
InChIKeyPSSFHWWDXVQFIU-UHFFFAOYSA-N
XLogP4.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid with MolForge

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Related Compounds

10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
ethyl 9-(cyclopropylmethoxy)-2-oxo-10-(trifluoromethyl)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415757
ethyl 9-(cyclopropylmethoxy)-10-(3-hydroxypropyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313671
10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314177
ethyl 10-methyl-9-(oxetan-3-ylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313602
ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
CID 142415746
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314323
3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid
CID 138534425
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 135313512
(6S)-2-chloro-6-(4-chloro-1,3-thiazol-5-yl)-3-(cyclopropylmethoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330379

Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (CID 135314056) is 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is O=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1CC21CCC1.
What is the InChIKey of 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is PSSFHWWDXVQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-16-7-14-13(6-19(16)27-11-12-2-3-12)9-21(4-1-5-21)23-10-15(20(25)26)18(24)8-17(14)23/h6-8,10,12H,1-5,9,11H2,(H,25,26).
What are the key properties of 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 135314056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).