ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C25H29NO6 — CID 118251811

IUPACethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C3=CC=C3)Cc3cc(OCCCOC)c(OC)cc3C2CC1=O
InChIInChI=1S/C25H29NO6/c1-4-31-25(28)19-15-26-20(16-7-5-8-16)11-17-12-24(32-10-6-9-29-2)23(30-3)13-18(17)21(26)14-22(19)27/h5,7-8,12-13,15,20-21H,4,6,9-11,14H2,1-3H3
InChIKeyGZWRUOJMMRDQKL-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.29
Rot. Bonds9

About ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118251811) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118251811
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Nameethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C3=CC=C3)Cc3cc(OCCCOC)c(OC)cc3C2CC1=O
InChIInChI=1S/C25H29NO6/c1-4-31-25(28)19-15-26-20(16-7-5-8-16)11-17-12-24(32-10-6-9-29-2)23(30-3)13-18(17)21(26)14-22(19)27/h5,7-8,12-13,15,20-21H,4,6,9-11,14H2,1-3H3
InChIKeyGZWRUOJMMRDQKL-UHFFFAOYSA-N
XLogP3.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 10-methoxy-9-(2-methoxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118252101
ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118252122
ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134425437
ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118285443
ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118285573
ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134425723
9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
CID 175126119
10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
CID 175127866
ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 159735071
ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457110
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 118251811) is ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(C3=CC=C3)Cc3cc(OCCCOC)c(OC)cc3C2CC1=O.
What is the InChIKey of ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is GZWRUOJMMRDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-4-31-25(28)19-15-26-20(16-7-5-8-16)11-17-12-24(32-10-6-9-29-2)23(30-3)13-18(17)21(26)14-22(19)27/h5,7-8,12-13,15,20-21H,4,6,9-11,14H2,1-3H3.
What are the key properties of ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118251811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).