propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H30N6O3 — CID 118317877

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CCn4ccnc4)c3)cc21
InChIInChI=1S/C25H30N6O3/c1-17(2)34-25(33)30-14-18(3)31(24(32)19-4-5-19)22-7-6-20(12-23(22)30)21-13-27-29(15-21)11-10-28-9-8-26-16-28/h6-9,12-13,15-19H,4-5,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyBEDZBVBUVVCBPH-SFHVURJKSA-N
MW462.55 g/mol
LogP3.94
Rot. Bonds6

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317877) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317877
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CCn4ccnc4)c3)cc21
InChIInChI=1S/C25H30N6O3/c1-17(2)34-25(33)30-14-18(3)31(24(32)19-4-5-19)22-7-6-20(12-23(22)30)21-13-27-29(15-21)11-10-28-9-8-26-16-28/h6-9,12-13,15-19H,4-5,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyBEDZBVBUVVCBPH-SFHVURJKSA-N
XLogP3.94
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

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4-[4-(4-fluorophenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-1-isobutyrylpiperidine
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(2-Fluorocyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
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3-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
CID 50971510
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4-[2-(Benzyl-methyl-amino)-quinoxalin-6-yl]-pyrazole-1-carboxylic acid tert-butyl ester
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(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118078828
(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078847

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118317877) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CCn4ccnc4)c3)cc21.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is BEDZBVBUVVCBPH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-17(2)34-25(33)30-14-18(3)31(24(32)19-4-5-19)22-7-6-20(12-23(22)30)21-13-27-29(15-21)11-10-28-9-8-26-16-28/h6-9,12-13,15-19H,4-5,10-11,14H2,1-3H3/t18-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).