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

C26H31N7O2 — CID 138479424

IUPACmethyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3cccnc3)c2CC[C@@H]1C
InChIInChI=1S/C26H31N7O2/c1-19-6-7-21-22(33(19)26(34)35-2)8-9-23-25(21)30-24(10-15-31-14-4-12-29-31)32(23)16-13-28-18-20-5-3-11-27-17-20/h3-5,8-9,11-12,14,17,19,28H,6-7,10,13,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyDEOVIGQDHCRGES-IBGZPJMESA-N
MW473.58 g/mol
LogP3.57
Rot. Bonds8

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

methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479424) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479424
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Namemethyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3cccnc3)c2CC[C@@H]1C
InChIInChI=1S/C26H31N7O2/c1-19-6-7-21-22(33(19)26(34)35-2)8-9-23-25(21)30-24(10-15-31-14-4-12-29-31)32(23)16-13-28-18-20-5-3-11-27-17-20/h3-5,8-9,11-12,14,17,19,28H,6-7,10,13,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyDEOVIGQDHCRGES-IBGZPJMESA-N
XLogP3.57
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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Amredobresib
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9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
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3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
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(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
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(S)-3-((S)-1-(4-(5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 20703609

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479424) is methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3cccnc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is DEOVIGQDHCRGES-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N7O2/c1-19-6-7-21-22(33(19)26(34)35-2)8-9-23-25(21)30-24(10-15-31-14-4-12-29-31)32(23)16-13-28-18-20-5-3-11-27-17-20/h3-5,8-9,11-12,14,17,19,28H,6-7,10,13,15-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).