cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium

C28H26N7O3+ — CID 175279918

IUPACcyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium
SMILESO=C(N=[N+]=NC1CC1)c1ccc(-c2nc3ccc(NC(=O)c4ccc(N5CCC(O)C5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C28H25N7O3/c36-23-13-14-35(16-23)22-10-5-18(6-11-22)27(37)29-21-9-12-24-25(15-21)31-26(30-24)17-1-3-19(4-2-17)28(38)33-34-32-20-7-8-20/h1-6,9-12,15,20,23,36H,7-8,13-14,16H2,(H,32,33,38)/p+1
InChIKeyCBQWIFCENMQXES-UHFFFAOYSA-O
MW508.56 g/mol
LogP4.33
Rot. Bonds6

About cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium

cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium (PubChem CID 175279918) has the molecular formula C28H26N7O3+ and a molecular weight of 508.56 g/mol. Its IUPAC name is cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium.

Molecular Properties

Compound Namecyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium
PubChem CID175279918
Molecular FormulaC28H26N7O3+
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Namecyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium
SMILESO=C(N=[N+]=NC1CC1)c1ccc(-c2nc3ccc(NC(=O)c4ccc(N5CCC(O)C5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C28H25N7O3/c36-23-13-14-35(16-23)22-10-5-18(6-11-22)27(37)29-21-9-12-24-25(15-21)31-26(30-24)17-1-3-19(4-2-17)28(38)33-34-32-20-7-8-20/h1-6,9-12,15,20,23,36H,7-8,13-14,16H2,(H,32,33,38)/p+1
InChIKeyCBQWIFCENMQXES-UHFFFAOYSA-O
XLogP4.33
TPSA137.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-3H-benzimidazol-5-yl]-4-morpholin-4-ylbenzamide
CID 67112884
N-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]benzamide
CID 67686989
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide
CID 142169440
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
CID 163228324
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
[4-[[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]chloranium
CID 142812894
4-(6-benzamido-1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)benzamide
CID 20740000
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
acetic acid;N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 138393444
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-3,5-dichlorobenzamide
CID 20694943

Frequently Asked Questions

What is the IUPAC name of cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium?
The IUPAC name of cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium (CID 175279918) is cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium.
What is the SMILES notation for cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium?
The canonical SMILES for cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium is O=C(N=[N+]=NC1CC1)c1ccc(-c2nc3ccc(NC(=O)c4ccc(N5CCC(O)C5)cc4)cc3[nH]2)cc1.
What is the InChIKey of cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium?
The InChIKey is CBQWIFCENMQXES-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N7O3/c36-23-13-14-35(16-23)22-10-5-18(6-11-22)27(37)29-21-9-12-24-25(15-21)31-26(30-24)17-1-3-19(4-2-17)28(38)33-34-32-20-7-8-20/h1-6,9-12,15,20,23,36H,7-8,13-14,16H2,(H,32,33,38)/p+1.
What are the key properties of cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium?
cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium has a molecular weight of 508.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylimino-[4-[6-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]-1H-benzimidazol-2-yl]benzoyl]iminoazanium is sourced from PubChem (CID 175279918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).