2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C31H39ClN4O3 — CID 145394123

IUPAC2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C\N(C)CC(C)(C)O)c3)cc2N=C(N)C1
InChIInChI=1S/C31H39ClN4O3/c1-6-11-36(12-7-2)30(38)25-15-26-27(32)16-24(17-28(26)34-29(33)18-25)21-8-9-23(19-37)22(14-21)10-13-35(5)20-31(3,4)39/h8-10,13-17,19,39H,6-7,11-12,18,20H2,1-5H3,(H2,33,34)/b13-10-
InChIKeyUMUKQGPGRQIJAV-RAXLEYEMSA-N
MW551.13 g/mol
LogP5.92
Rot. Bonds11

About 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 145394123) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID145394123
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C\N(C)CC(C)(C)O)c3)cc2N=C(N)C1
InChIInChI=1S/C31H39ClN4O3/c1-6-11-36(12-7-2)30(38)25-15-26-27(32)16-24(17-28(26)34-29(33)18-25)21-8-9-23(19-37)22(14-21)10-13-35(5)20-31(3,4)39/h8-10,13-17,19,39H,6-7,11-12,18,20H2,1-5H3,(H2,33,34)/b13-10-
InChIKeyUMUKQGPGRQIJAV-RAXLEYEMSA-N
XLogP5.92
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.92
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-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 145394123) is 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C\N(C)CC(C)(C)O)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is UMUKQGPGRQIJAV-RAXLEYEMSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-6-11-36(12-7-2)30(38)25-15-26-27(32)16-24(17-28(26)34-29(33)18-25)21-8-9-23(19-37)22(14-21)10-13-35(5)20-31(3,4)39/h8-10,13-17,19,39H,6-7,11-12,18,20H2,1-5H3,(H2,33,34)/b13-10-.
What are the key properties of 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 551.13 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 145394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).