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

C23H23NO5 — CID 135314177

IUPAC10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESC#Cc1cc2c(cc1OCCCOC)CC1(CCC1)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H23NO5/c1-3-15-10-17-16(11-21(15)29-9-5-8-28-2)13-23(6-4-7-23)24-14-18(22(26)27)20(25)12-19(17)24/h1,10-12,14H,4-9,13H2,2H3,(H,26,27)
InChIKeyZKZVWOSPOPRDNY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.05
Rot. Bonds6

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

10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (PubChem CID 135314177) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
PubChem CID135314177
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESC#Cc1cc2c(cc1OCCCOC)CC1(CCC1)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H23NO5/c1-3-15-10-17-16(11-21(15)29-9-5-8-28-2)13-23(6-4-7-23)24-14-18(22(26)27)20(25)12-19(17)24/h1,10-12,14H,4-9,13H2,2H3,(H,26,27)
InChIKeyZKZVWOSPOPRDNY-UHFFFAOYSA-N
XLogP3.05
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
10-methoxy-9-(3-methoxypropoxy)-3-methylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-2-one
CID 142415899
10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314056
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
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336264
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314323
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415878
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576

Frequently Asked Questions

What is the IUPAC name of 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (CID 135314177) is 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is C#Cc1cc2c(cc1OCCCOC)CC1(CCC1)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is ZKZVWOSPOPRDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-15-10-17-16(11-21(15)29-9-5-8-28-2)13-23(6-4-7-23)24-14-18(22(26)27)20(25)12-19(17)24/h1,10-12,14H,4-9,13H2,2H3,(H,26,27).
What are the key properties of 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 135314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).