[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone

C26H30N6O2 — CID 129058392

IUPAC[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone
SMILESNN=NC1CC(C(=O)N2CCCC2)=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N1
InChIInChI=1S/C26H30N6O2/c27-30-29-24-17-22(26(34)32-13-3-4-14-32)15-21-10-9-20(16-23(21)28-24)18-5-7-19(8-6-18)25(33)31-11-1-2-12-31/h5-10,15-16,24,28H,1-4,11-14,17H2,(H2,27,29)
InChIKeyWOKPWSQQAVICIA-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.06
Rot. Bonds4

About [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone

[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 129058392) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID129058392
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone
SMILESNN=NC1CC(C(=O)N2CCCC2)=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N1
InChIInChI=1S/C26H30N6O2/c27-30-29-24-17-22(26(34)32-13-3-4-14-32)15-21-10-9-20(16-23(21)28-24)18-5-7-19(8-6-18)25(33)31-11-1-2-12-31/h5-10,15-16,24,28H,1-4,11-14,17H2,(H2,27,29)
InChIKeyWOKPWSQQAVICIA-UHFFFAOYSA-N
XLogP4.06
TPSA103.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058389
2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058408
[4-[2-(aminodiazenyl)-4-(piperidine-1-carbonyl)-2,3-dihydro-1H-1-benzazepin-8-yl]cyclohexa-1,3-dien-1-yl]-pyrrolidin-1-ylmethanone
CID 129058658
ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 130350237
2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 130350216
2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969060
2-(aminodiazenyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbohydrazide
CID 129058550
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide
CID 164843624
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058540

Frequently Asked Questions

What is the IUPAC name of [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone (CID 129058392) is [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone is NN=NC1CC(C(=O)N2CCCC2)=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N1.
What is the InChIKey of [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WOKPWSQQAVICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c27-30-29-24-17-22(26(34)32-13-3-4-14-32)15-21-10-9-20(16-23(21)28-24)18-5-7-19(8-6-18)25(33)31-11-1-2-12-31/h5-10,15-16,24,28H,1-4,11-14,17H2,(H2,27,29).
What are the key properties of [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone?
[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 458.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 129058392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).