(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C26H28N6O3 — CID 144846469

IUPAC(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)Oc2ccc3c(c2)NCN3C)C[C@@H]1C
InChIInChI=1S/C26H28N6O3/c1-16-13-30(26(34)35-21-7-9-23-22(11-21)27-15-29(23)3)25-10-18(4-8-24(25)32(16)17(2)33)19-12-28-31(14-19)20-5-6-20/h4,7-12,14,16,20,27H,5-6,13,15H2,1-3H3/t16-/m0/s1
InChIKeyQQASVMNJASKKKE-INIZCTEOSA-N
MW472.55 g/mol
LogP4.46
Rot. Bonds3

About (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 144846469) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID144846469
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)Oc2ccc3c(c2)NCN3C)C[C@@H]1C
InChIInChI=1S/C26H28N6O3/c1-16-13-30(26(34)35-21-7-9-23-22(11-21)27-15-29(23)3)25-10-18(4-8-24(25)32(16)17(2)33)19-12-28-31(14-19)20-5-6-20/h4,7-12,14,16,20,27H,5-6,13,15H2,1-3H3/t16-/m0/s1
InChIKeyQQASVMNJASKKKE-INIZCTEOSA-N
XLogP4.46
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(1-methylbenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317994
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
[(1'Z)-spiro[3,4-dihydro-2H-isoquinoline-1,3'-cyclodecene]-6-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 166697202
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 144846469) is (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)Oc2ccc3c(c2)NCN3C)C[C@@H]1C.
What is the InChIKey of (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is QQASVMNJASKKKE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-13-30(26(34)35-21-7-9-23-22(11-21)27-15-29(23)3)25-10-18(4-8-24(25)32(16)17(2)33)19-12-28-31(14-19)20-5-6-20/h4,7-12,14,16,20,27H,5-6,13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).