ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

C25H31NO5 — CID 142415878

IUPACethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCCCOCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C1(CCC1)C2
InChIInChI=1S/C25H31NO5/c1-4-6-10-30-16-18-11-17-14-25(8-7-9-25)26-15-20(24(28)31-5-2)22(27)13-21(26)19(17)12-23(18)29-3/h11-13,15H,4-10,14,16H2,1-3H3
InChIKeyTVZNLQWDZMDSII-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.45
Rot. Bonds8

About ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 142415878) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID142415878
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nameethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCCCOCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C1(CCC1)C2
InChIInChI=1S/C25H31NO5/c1-4-6-10-30-16-18-11-17-14-25(8-7-9-25)26-15-20(24(28)31-5-2)22(27)13-21(26)19(17)12-23(18)29-3/h11-13,15H,4-10,14,16H2,1-3H3
InChIKeyTVZNLQWDZMDSII-UHFFFAOYSA-N
XLogP4.45
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
ethyl 9-(cyclopropylmethoxy)-10-(3-hydroxypropyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313671
ethyl 9-(cyclopropylmethoxy)-2-oxo-10-(trifluoromethyl)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415757
ethyl 10-methyl-9-(oxetan-3-ylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313602
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314323
ethyl 10-methoxy-6,6-dimethyl-2-oxo-9-phenylmethoxy-7H-benzo[a]quinolizine-3-carboxylate
CID 135313905
10-methoxy-9-(3-methoxypropoxy)-3-methylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-2-one
CID 142415899
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314177
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 142415878) is ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is CCCCOCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C1(CCC1)C2.
What is the InChIKey of ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is TVZNLQWDZMDSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-4-6-10-30-16-18-11-17-14-25(8-7-9-25)26-15-20(24(28)31-5-2)22(27)13-21(26)19(17)12-23(18)29-3/h11-13,15H,4-10,14,16H2,1-3H3.
What are the key properties of ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 142415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).