azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone

C24H29N5O — CID 136611770

IUPACazepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone
SMILESC/C=C(C)\C=C/c1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ccc23)[nH]1
InChIInChI=1S/C24H29N5O/c1-4-17(2)9-12-22-25-16-20(26-22)23-19-11-10-18(15-21(19)28(3)27-23)24(30)29-13-7-5-6-8-14-29/h4,9-12,15-16H,5-8,13-14H2,1-3H3,(H,25,26)/b12-9-,17-4-
InChIKeyICHFUVBZJQGECC-ZDIPGHHASA-N
MW403.53 g/mol
LogP4.96
Rot. Bonds4

About azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone

azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone (PubChem CID 136611770) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone
PubChem CID136611770
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Nameazepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone
SMILESC/C=C(C)\C=C/c1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ccc23)[nH]1
InChIInChI=1S/C24H29N5O/c1-4-17(2)9-12-22-25-16-20(26-22)23-19-11-10-18(15-21(19)28(3)27-23)24(30)29-13-7-5-6-8-14-29/h4,9-12,15-16H,5-8,13-14H2,1-3H3,(H,25,26)/b12-9-,17-4-
InChIKeyICHFUVBZJQGECC-ZDIPGHHASA-N
XLogP4.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
1-[4-[5-(piperidine-1-carbonyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109102845
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392
(3-methylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 170073145
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
6-(azepane-1-carbonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 165416240
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone?
The IUPAC name of azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone (CID 136611770) is azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone is C/C=C(C)\C=C/c1ncc(-c2nn(C)c3cc(C(=O)N4CCCCCC4)ccc23)[nH]1.
What is the InChIKey of azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone?
The InChIKey is ICHFUVBZJQGECC-ZDIPGHHASA-N. The full InChI is InChI=1S/C24H29N5O/c1-4-17(2)9-12-22-25-16-20(26-22)23-19-11-10-18(15-21(19)28(3)27-23)24(30)29-13-7-5-6-8-14-29/h4,9-12,15-16H,5-8,13-14H2,1-3H3,(H,25,26)/b12-9-,17-4-.
What are the key properties of azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone?
azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-methyl-3-[2-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-1H-imidazol-5-yl]indazol-6-yl]methanone is sourced from PubChem (CID 136611770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).