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

C25H34N6O3 — CID 138479681

IUPACmethyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O3/c1-18-5-6-20-21(31(18)25(32)33-3)7-8-22-24(20)27-23(9-13-29-12-4-11-26-29)30(22)15-14-28(2)19-10-16-34-17-19/h4,7-8,11-12,18-19H,5-6,9-10,13-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyUVEXYFDMZQPKMO-OALUTQOASA-N
MW466.59 g/mol
LogP3.10
Rot. Bonds7

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

methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479681) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479681
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Namemethyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O3/c1-18-5-6-20-21(31(18)25(32)33-3)7-8-22-24(20)27-23(9-13-29-12-4-11-26-29)30(22)15-14-28(2)19-10-16-34-17-19/h4,7-8,11-12,18-19H,5-6,9-10,13-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyUVEXYFDMZQPKMO-OALUTQOASA-N
XLogP3.10
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479681) is methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is UVEXYFDMZQPKMO-OALUTQOASA-N. The full InChI is InChI=1S/C25H34N6O3/c1-18-5-6-20-21(31(18)25(32)33-3)7-8-22-24(20)27-23(9-13-29-12-4-11-26-29)30(22)15-14-28(2)19-10-16-34-17-19/h4,7-8,11-12,18-19H,5-6,9-10,13-17H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).