2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H37ClN6O3 — CID 138463997

IUPAC2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=N\N(C)CC(=O)N(C)C)c3)cc2N=C(N)C1
InChIInChI=1S/C30H37ClN6O3/c1-6-10-37(11-7-2)30(40)23-13-25-26(31)14-22(15-27(25)34-28(32)16-23)20-8-9-21(19-38)24(12-20)17-33-36(5)18-29(39)35(3)4/h8-9,12-15,17,19H,6-7,10-11,16,18H2,1-5H3,(H2,32,34)/b33-17-
InChIKeyZDTXTLSJDWBGBR-FZPRHHONSA-N
MW565.12 g/mol
LogP4.60
Rot. Bonds11

About 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463997) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463997
Molecular FormulaC30H37ClN6O3
Molecular Weight565.12 g/mol
Exact Mass564.26
IUPAC Name2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=N\N(C)CC(=O)N(C)C)c3)cc2N=C(N)C1
InChIInChI=1S/C30H37ClN6O3/c1-6-10-37(11-7-2)30(40)23-13-25-26(31)14-22(15-27(25)34-28(32)16-23)20-8-9-21(19-38)24(12-20)17-33-36(5)18-29(39)35(3)4/h8-9,12-15,17,19H,6-7,10-11,16,18H2,1-5H3,(H2,32,34)/b33-17-
InChIKeyZDTXTLSJDWBGBR-FZPRHHONSA-N
XLogP4.60
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463997) is 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=N\N(C)CC(=O)N(C)C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is ZDTXTLSJDWBGBR-FZPRHHONSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-6-10-37(11-7-2)30(40)23-13-25-26(31)14-22(15-27(25)34-28(32)16-23)20-8-9-21(19-38)24(12-20)17-33-36(5)18-29(39)35(3)4/h8-9,12-15,17,19H,6-7,10-11,16,18H2,1-5H3,(H2,32,34)/b33-17-.
What are the key properties of 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[3-[(Z)-[[2-(dimethylamino)-2-oxoethyl]-methylhydrazinylidene]methyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).