2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H39N11O2 — CID 138464168

IUPAC2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CCC(=NN=[N+]=[N-])N(C)N)c3)cc2N=C(N)C1
InChIInChI=1S/C30H39N11O2/c1-5-12-41(13-6-2)30(43)25-16-23-9-7-22(17-27(23)35-28(31)18-25)21-8-10-24(20-42)26(15-21)19-34-39(3)14-11-29(40(4)33)36-38-37-32/h7-10,15-17,19-20H,5-6,11-14,18,33H2,1-4H3,(H2,31,35)/b34-19-,36-29?
InChIKeyVOCAKLPUJGXWKG-RVJBDBNPSA-N
MW585.72 g/mol
LogP4.68
Rot. Bonds13

About 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464168) has the molecular formula C30H39N11O2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464168
Molecular FormulaC30H39N11O2
Molecular Weight585.72 g/mol
Exact Mass585.33
IUPAC Name2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CCC(=NN=[N+]=[N-])N(C)N)c3)cc2N=C(N)C1
InChIInChI=1S/C30H39N11O2/c1-5-12-41(13-6-2)30(43)25-16-23-9-7-22(17-27(23)35-28(31)18-25)21-8-10-24(20-42)26(15-21)19-34-39(3)14-11-29(40(4)33)36-38-37-32/h7-10,15-17,19-20H,5-6,11-14,18,33H2,1-4H3,(H2,31,35)/b34-19-,36-29?
InChIKeyVOCAKLPUJGXWKG-RVJBDBNPSA-N
XLogP4.68
TPSA181.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464131
2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane
CID 145394199
2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463842
2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464305
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464158
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463931
2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide
CID 145394151

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464168) is 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CCC(=NN=[N+]=[N-])N(C)N)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is VOCAKLPUJGXWKG-RVJBDBNPSA-N. The full InChI is InChI=1S/C30H39N11O2/c1-5-12-41(13-6-2)30(43)25-16-23-9-7-22(17-27(23)35-28(31)18-25)21-8-10-24(20-42)26(15-21)19-34-39(3)14-11-29(40(4)33)36-38-37-32/h7-10,15-17,19-20H,5-6,11-14,18,33H2,1-4H3,(H2,31,35)/b34-19-,36-29?.
What are the key properties of 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-[(Z)-[[3-[amino(methyl)amino]-3-(diazohydrazinylidene)propyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).