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

C26H35N7O3 — CID 138479288

IUPACmethyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@@H](NC(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H35N7O3/c1-18-5-6-21-22(33(18)26(35)36-3)7-8-23-25(21)29-24(10-14-31-12-4-11-27-31)32(23)16-15-30-13-9-20(17-30)28-19(2)34/h4,7-8,11-12,18,20H,5-6,9-10,13-17H2,1-3H3,(H,28,34)/t18-,20+/m0/s1
InChIKeyQHCHCMXWHJENML-AZUAARDMSA-N
MW493.61 g/mol
LogP2.59
Rot. Bonds7

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

methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479288) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479288
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Namemethyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@@H](NC(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H35N7O3/c1-18-5-6-21-22(33(18)26(35)36-3)7-8-23-25(21)29-24(10-14-31-12-4-11-27-31)32(23)16-15-30-13-9-20(17-30)28-19(2)34/h4,7-8,11-12,18,20H,5-6,9-10,13-17H2,1-3H3,(H,28,34)/t18-,20+/m0/s1
InChIKeyQHCHCMXWHJENML-AZUAARDMSA-N
XLogP2.59
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 45483691

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-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-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479288) is methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-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-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-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-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@@H](NC(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is QHCHCMXWHJENML-AZUAARDMSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-18-5-6-21-22(33(18)26(35)36-3)7-8-23-25(21)29-24(10-14-31-12-4-11-27-31)32(23)16-15-30-13-9-20(17-30)28-19(2)34/h4,7-8,11-12,18,20H,5-6,9-10,13-17H2,1-3H3,(H,28,34)/t18-,20+/m0/s1.
What are the key properties of methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[2-[(3R)-3-acetamidopyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).