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

C23H30N6O4 — CID 149168897

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

methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 149168897) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 149168897
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N[C@H](C)CO)c2CC[C@@H]1C
• InChI: InChI=1S/C23H30N6O4/c1-15(14-30)25-21(31)13-28-19-8-7-18-17(6-5-16(2)29(18)23(32)33-3)22(19)26-20(28)9-12-27-11-4-10-24-27/h4,7-8,10-11,15-16,30H,5-6,9,12-14H2,1-3H3,(H,25,31)/t15-,16+/m1/s1
• InChIKey: WYQWHCZGOWZLCR-CVEARBPZSA-N
• XLogP: 1.88
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 149168897) is methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N[C@H](C)CO)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is WYQWHCZGOWZLCR-CVEARBPZSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-15(14-30)25-21(31)13-28-19-8-7-18-17(6-5-16(2)29(18)23(32)33-3)22(19)26-20(28)9-12-27-11-4-10-24-27/h4,7-8,10-11,15-16,30H,5-6,9,12-14H2,1-3H3,(H,25,31)/t15-,16+/m1/s1.

What are the key properties of methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 149168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).