methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C26H29F2N5O4 — CID 138479564

IUPACmethyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)N3CCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29F2N5O4/c1-17-6-7-18-19(33(17)25(36)37-2)8-9-20-24(18)29-21(10-13-30-12-4-3-5-22(30)34)32(20)15-23(35)31-14-11-26(27,28)16-31/h3-5,8-9,12,17H,6-7,10-11,13-16H2,1-2H3/t17-/m0/s1
InChIKeyASSQGZOSJQAKPC-KRWDZBQOSA-N
MW513.55 g/mol
LogP3.22
Rot. Bonds5

About methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479564) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479564
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Namemethyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)N3CCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29F2N5O4/c1-17-6-7-18-19(33(17)25(36)37-2)8-9-20-24(18)29-21(10-13-30-12-4-3-5-22(30)34)32(20)15-23(35)31-14-11-26(27,28)16-31/h3-5,8-9,12,17H,6-7,10-11,13-16H2,1-2H3/t17-/m0/s1
InChIKeyASSQGZOSJQAKPC-KRWDZBQOSA-N
XLogP3.22
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479564) is methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)N3CCC(F)(F)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is ASSQGZOSJQAKPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-17-6-7-18-19(33(17)25(36)37-2)8-9-20-24(18)29-21(10-13-30-12-4-3-5-22(30)34)32(20)15-23(35)31-14-11-26(27,28)16-31/h3-5,8-9,12,17H,6-7,10-11,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).