methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate

C27H31F2N2O2+ — CID 91347070

IUPACmethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2C2C=CC=CN2C1(C)CC
InChIInChI=1S/C27H31F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18,22H,5-6,13,16H2,1-4H3/q+1
InChIKeyDUWOTQNCKYGVTH-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.39
Rot. Bonds6

About methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate

methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate (PubChem CID 91347070) has the molecular formula C27H31F2N2O2+ and a molecular weight of 453.55 g/mol. Its IUPAC name is methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate
PubChem CID91347070
Molecular FormulaC27H31F2N2O2+
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2C2C=CC=CN2C1(C)CC
InChIInChI=1S/C27H31F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18,22H,5-6,13,16H2,1-4H3/q+1
InChIKeyDUWOTQNCKYGVTH-UHFFFAOYSA-N
XLogP5.39
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

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CID 725374
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Erymelanthine
CID 44570488
Ethyl isoquinolin-3-carboxylate
CID 11435602
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 91759549
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate
CID 13518568
Ethyl 5-phenylpicolinate
CID 14540002
Methyl 5-benzylpicolinate
CID 20313016
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-1H-phthalazin-1-yl)methyl]pyridine-2-carboxylate
CID 124220905

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate (CID 91347070) is methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate is CCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2C2C=CC=CN2C1(C)CC.
What is the InChIKey of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The InChIKey is DUWOTQNCKYGVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18,22H,5-6,13,16H2,1-4H3/q+1.
What are the key properties of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 91347070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).