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

C24H29N9O3 — CID 138479205

IUPACmethyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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)NCc3ncnn3C)c2CC[C@@H]1C
InChIInChI=1S/C24H29N9O3/c1-16-5-6-17-18(33(16)24(35)36-3)7-8-19-23(17)29-20(9-12-31-11-4-10-27-31)32(19)14-22(34)25-13-21-26-15-28-30(21)2/h4,7-8,10-11,15-16H,5-6,9,12-14H2,1-3H3,(H,25,34)/t16-/m0/s1
InChIKeyNSUDDEWLLVACCN-INIZCTEOSA-N
MW491.56 g/mol
LogP1.83
Rot. Bonds7

About methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479205) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479205
Molecular FormulaC24H29N9O3
Molecular Weight491.56 g/mol
Exact Mass491.24
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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)NCc3ncnn3C)c2CC[C@@H]1C
InChIInChI=1S/C24H29N9O3/c1-16-5-6-17-18(33(16)24(35)36-3)7-8-19-23(17)29-20(9-12-31-11-4-10-27-31)32(19)14-22(34)25-13-21-26-15-28-30(21)2/h4,7-8,10-11,15-16H,5-6,9,12-14H2,1-3H3,(H,25,34)/t16-/m0/s1
InChIKeyNSUDDEWLLVACCN-INIZCTEOSA-N
XLogP1.83
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479205) is methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-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)NCc3ncnn3C)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is NSUDDEWLLVACCN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-16-5-6-17-18(33(16)24(35)36-3)7-8-19-23(17)29-20(9-12-31-11-4-10-27-31)32(19)14-22(34)25-13-21-26-15-28-30(21)2/h4,7-8,10-11,15-16H,5-6,9,12-14H2,1-3H3,(H,25,34)/t16-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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-[(2-methyl-1,2,4-triazol-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 491.56 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-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 138479205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).