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

C25H30N8O3 — CID 138479168

IUPACmethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccn(C)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)28-22(10-14-31-12-4-11-27-31)32(21)16-23(34)26-15-18-9-13-30(2)29-18/h4,7-9,11-13,17H,5-6,10,14-16H2,1-3H3,(H,26,34)/t17-/m0/s1
InChIKeyKGAALWKLUYZXNN-KRWDZBQOSA-N
MW490.57 g/mol
LogP2.43
Rot. Bonds7

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

methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479168) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-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-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479168
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccn(C)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)28-22(10-14-31-12-4-11-27-31)32(21)16-23(34)26-15-18-9-13-30(2)29-18/h4,7-9,11-13,17H,5-6,10,14-16H2,1-3H3,(H,26,34)/t17-/m0/s1
InChIKeyKGAALWKLUYZXNN-KRWDZBQOSA-N
XLogP2.43
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Related Compounds

2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662420
N-[3-[7-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-methylindol-5-yl]acetamide
CID 162643078
2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 9871380
US10889564, Example 48
CID 129104749
N-[(3R)-1-[3-(1H-indol-6-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217342
(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
CID 162649886
N,N-dimethyl-2-[4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetamide
CID 89708805
1-[4-[4-[[8-Methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708889
N,N-dimethyl-2-[4-[[8-methyl-9-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetamide
CID 89708986
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 90308762
{4-(1-Benzyl-1H-indazol-5-ylamino)-5-ethyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl}-carbamic acid 2-(1H-imidazol-1-yl)ethyl ester
CID 45483691
N-[3-[[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]phenyl]prop-2-enamide
CID 127048991

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-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-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479168) is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-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-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-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-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccn(C)n3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is KGAALWKLUYZXNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)28-22(10-14-31-12-4-11-27-31)32(21)16-23(34)26-15-18-9-13-30(2)29-18/h4,7-9,11-13,17H,5-6,10,14-16H2,1-3H3,(H,26,34)/t17-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).