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

C25H32N6O4 — CID 138479415

IUPACmethyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC[C@H]3CCCO3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N6O4/c1-17-6-7-19-20(31(17)25(33)34-2)8-9-21-24(19)28-22(10-13-29-12-4-11-27-29)30(21)16-23(32)26-15-18-5-3-14-35-18/h4,8-9,11-12,17-18H,3,5-7,10,13-16H2,1-2H3,(H,26,32)/t17-,18+/m0/s1
InChIKeyIWKLTXDIBNJFEX-ZWKOTPCHSA-N
MW480.57 g/mol
LogP2.68
Rot. Bonds7

About methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479415) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479415
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namemethyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC[C@H]3CCCO3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N6O4/c1-17-6-7-19-20(31(17)25(33)34-2)8-9-21-24(19)28-22(10-13-29-12-4-11-27-29)30(21)16-23(32)26-15-18-5-3-14-35-18/h4,8-9,11-12,17-18H,3,5-7,10,13-16H2,1-2H3,(H,26,32)/t17-,18+/m0/s1
InChIKeyIWKLTXDIBNJFEX-ZWKOTPCHSA-N
XLogP2.68
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479415) is methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]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)NC[C@H]3CCCO3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is IWKLTXDIBNJFEX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-17-6-7-19-20(31(17)25(33)34-2)8-9-21-24(19)28-22(10-13-29-12-4-11-27-29)30(21)16-23(32)26-15-18-5-3-14-35-18/h4,8-9,11-12,17-18H,3,5-7,10,13-16H2,1-2H3,(H,26,32)/t17-,18+/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 2.68, 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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).