ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate

C42H37FN2O3S — CID 139917083

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c(F)cn2c1=O
InChIInChI=1S/C42H37FN2O3S/c1-3-48-41(47)34-24-33(28-19-20-28)39-27(2)38(35(43)25-45(39)40(34)46)36-23-29-21-22-44(26-37(29)49-36)42(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-18,23-25,28H,3,19-22,26H2,1-2H3
InChIKeyNQEWMVJNXJIBMZ-UHFFFAOYSA-N
MW668.83 g/mol
LogP8.88
Rot. Bonds8

About ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate (PubChem CID 139917083) has the molecular formula C42H37FN2O3S and a molecular weight of 668.83 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate
PubChem CID139917083
Molecular FormulaC42H37FN2O3S
Molecular Weight668.83 g/mol
Exact Mass668.25
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c(F)cn2c1=O
InChIInChI=1S/C42H37FN2O3S/c1-3-48-41(47)34-24-33(28-19-20-28)39-27(2)38(35(43)25-45(39)40(34)46)36-23-29-21-22-44(26-37(29)49-36)42(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-18,23-25,28H,3,19-22,26H2,1-2H3
InChIKeyNQEWMVJNXJIBMZ-UHFFFAOYSA-N
XLogP8.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate (CID 139917083) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate?
The InChIKey is NQEWMVJNXJIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN2O3S/c1-3-48-41(47)34-24-33(28-19-20-28)39-27(2)38(35(43)25-45(39)40(34)46)36-23-29-21-22-44(26-37(29)49-36)42(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-18,23-25,28H,3,19-22,26H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate has a molecular weight of 668.83 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate is sourced from PubChem (CID 139917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).