ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C27H33N3O4 — CID 141480855

IUPACethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(C)C)c3)cc1CC2C(C)C
InChIInChI=1S/C27H33N3O4/c1-7-34-27(32)22-15-30-23(17(4)5)9-18-8-21(19-12-28-29(14-19)13-16(2)3)26(33-6)10-20(18)24(30)11-25(22)31/h8,10-12,14-17,23H,7,9,13H2,1-6H3
InChIKeyJQRHZVMSHPKBKB-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.97
Rot. Bonds7

About ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 141480855) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID141480855
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(C)C)c3)cc1CC2C(C)C
InChIInChI=1S/C27H33N3O4/c1-7-34-27(32)22-15-30-23(17(4)5)9-18-8-21(19-12-28-29(14-19)13-16(2)3)26(33-6)10-20(18)24(30)11-25(22)31/h8,10-12,14-17,23H,7,9,13H2,1-6H3
InChIKeyJQRHZVMSHPKBKB-UHFFFAOYSA-N
XLogP4.97
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 141480866
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901
ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825
6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146589200
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 154635787
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 158864659

Frequently Asked Questions

What is the IUPAC name of ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 141480855) is ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(C)C)c3)cc1CC2C(C)C.
What is the InChIKey of ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is JQRHZVMSHPKBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-7-34-27(32)22-15-30-23(17(4)5)9-18-8-21(19-12-28-29(14-19)13-16(2)3)26(33-6)10-20(18)24(30)11-25(22)31/h8,10-12,14-17,23H,7,9,13H2,1-6H3.
What are the key properties of ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 141480855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).