3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

C21H23N5O6 — CID 23798692

IUPAC3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1Cc2ncn(Cc3ccccc3[N+](=O)[O-])c2CN1C(=O)C1CC1
InChIInChI=1S/C21H23N5O6/c27-19(28)7-8-22-20(29)17-9-15-18(11-25(17)21(30)13-5-6-13)24(12-23-15)10-14-3-1-2-4-16(14)26(31)32/h1-4,12-13,17H,5-11H2,(H,22,29)(H,27,28)
InChIKeyVREJTYOSQGHRAQ-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.09
Rot. Bonds8

About 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (PubChem CID 23798692) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
PubChem CID23798692
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1Cc2ncn(Cc3ccccc3[N+](=O)[O-])c2CN1C(=O)C1CC1
InChIInChI=1S/C21H23N5O6/c27-19(28)7-8-22-20(29)17-9-15-18(11-25(17)21(30)13-5-6-13)24(12-23-15)10-14-3-1-2-4-16(14)26(31)32/h1-4,12-13,17H,5-11H2,(H,22,29)(H,27,28)
InChIKeyVREJTYOSQGHRAQ-UHFFFAOYSA-N
XLogP1.09
TPSA147.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
CID 23768527
N-(2-aminocyclohexyl)-5-(cyclopropanecarbonyl)-3-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxamide
CID 23964060
3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
CID 23822380
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
4-[2-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 63064027
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (CID 23798692) is 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1Cc2ncn(Cc3ccccc3[N+](=O)[O-])c2CN1C(=O)C1CC1.
What is the InChIKey of 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The InChIKey is VREJTYOSQGHRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c27-19(28)7-8-22-20(29)17-9-15-18(11-25(17)21(30)13-5-6-13)24(12-23-15)10-14-3-1-2-4-16(14)26(31)32/h1-4,12-13,17H,5-11H2,(H,22,29)(H,27,28).
What are the key properties of 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid has a molecular weight of 441.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23798692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).