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

C22H24ClNO5 — CID 135313556

IUPAC10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C1(CCCC1)C2
InChIInChI=1S/C22H24ClNO5/c1-28-7-4-8-29-20-9-14-12-22(5-2-3-6-22)24-13-16(21(26)27)19(25)11-18(24)15(14)10-17(20)23/h9-11,13H,2-8,12H2,1H3,(H,26,27)
InChIKeyAYWQSSHWTAVKTE-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.11
Rot. Bonds6

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

10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid (PubChem CID 135313556) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
PubChem CID135313556
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C1(CCCC1)C2
InChIInChI=1S/C22H24ClNO5/c1-28-7-4-8-29-20-9-14-12-22(5-2-3-6-22)24-13-16(21(26)27)19(25)11-18(24)15(14)10-17(20)23/h9-11,13H,2-8,12H2,1H3,(H,26,27)
InChIKeyAYWQSSHWTAVKTE-UHFFFAOYSA-N
XLogP4.11
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314177
10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314056
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
10-methoxy-9-(3-methoxypropoxy)-3-methylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-2-one
CID 142415899
10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296924
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
CID 142415746
(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
CID 135296974
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498

Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid?
The IUPAC name of 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid (CID 135313556) is 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid.
What is the SMILES notation for 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid?
The canonical SMILES for 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C1(CCCC1)C2.
What is the InChIKey of 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid?
The InChIKey is AYWQSSHWTAVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-28-7-4-8-29-20-9-14-12-22(5-2-3-6-22)24-13-16(21(26)27)19(25)11-18(24)15(14)10-17(20)23/h9-11,13H,2-8,12H2,1H3,(H,26,27).
What are the key properties of 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid?
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid has a molecular weight of 417.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid is sourced from PubChem (CID 135313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).