2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane

C31H41N5O3 — CID 145394199

IUPAC2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane
SMILESCC.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC(N)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C29H35N5O3.C2H6/c1-4-11-34(12-5-2)29(37)25-15-23-8-6-21(16-26(23)32-27(30)17-25)20-7-9-24(19-35)22(14-20)10-13-33(3)18-28(31)36;1-2/h6-10,13-16,19H,4-5,11-12,17-18H2,1-3H3,(H2,30,32)(H2,31,36);1-2H3/b13-10-;
InChIKeyPIPOTROUYPDCTI-ALUHPYBCSA-N
MW531.70 g/mol
LogP5.00
Rot. Bonds11

About 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane

2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane (PubChem CID 145394199) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane.

Molecular Properties

Compound Name2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane
PubChem CID145394199
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane
SMILESCC.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC(N)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C29H35N5O3.C2H6/c1-4-11-34(12-5-2)29(37)25-15-23-8-6-21(16-26(23)32-27(30)17-25)20-7-9-24(19-35)22(14-20)10-13-33(3)18-28(31)36;1-2/h6-10,13-16,19H,4-5,11-12,17-18H2,1-3H3,(H2,30,32)(H2,31,36);1-2H3/b13-10-;
InChIKeyPIPOTROUYPDCTI-ALUHPYBCSA-N
XLogP5.00
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane?
The IUPAC name of 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) is 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane.
What is the SMILES notation for 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane?
The canonical SMILES for 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane is CC.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC(N)=O)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane?
The InChIKey is PIPOTROUYPDCTI-ALUHPYBCSA-N. The full InChI is InChI=1S/C29H35N5O3.C2H6/c1-4-11-34(12-5-2)29(37)25-15-23-8-6-21(16-26(23)32-27(30)17-25)20-7-9-24(19-35)22(14-20)10-13-33(3)18-28(31)36;1-2/h6-10,13-16,19H,4-5,11-12,17-18H2,1-3H3,(H2,30,32)(H2,31,36);1-2H3/b13-10-;.
What are the key properties of 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane?
2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane has a molecular weight of 531.70 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane is sourced from PubChem (CID 145394199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).