methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C26H29N7O3 — CID 138479164

IUPACmethyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccncc3)c2CC[C@@H]1C
InChIInChI=1S/C26H29N7O3/c1-18-4-5-20-21(33(18)26(35)36-2)6-7-22-25(20)30-23(10-15-31-14-3-11-29-31)32(22)17-24(34)28-16-19-8-12-27-13-9-19/h3,6-9,11-14,18H,4-5,10,15-17H2,1-2H3,(H,28,34)/t18-/m0/s1
InChIKeyDATYPSSPVJBNKE-SFHVURJKSA-N
MW487.56 g/mol
LogP3.09
Rot. Bonds7

About methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479164) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479164
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namemethyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccncc3)c2CC[C@@H]1C
InChIInChI=1S/C26H29N7O3/c1-18-4-5-20-21(33(18)26(35)36-2)6-7-22-25(20)30-23(10-15-31-14-3-11-29-31)32(22)17-24(34)28-16-19-8-12-27-13-9-19/h3,6-9,11-14,18H,4-5,10,15-17H2,1-2H3,(H,28,34)/t18-/m0/s1
InChIKeyDATYPSSPVJBNKE-SFHVURJKSA-N
XLogP3.09
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-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)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479164) is methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccncc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is DATYPSSPVJBNKE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-18-4-5-20-21(33(18)26(35)36-2)6-7-22-25(20)30-23(10-15-31-14-3-11-29-31)32(22)17-24(34)28-16-19-8-12-27-13-9-19/h3,6-9,11-14,18H,4-5,10,15-17H2,1-2H3,(H,28,34)/t18-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).