2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

C32H34N4O3 — CID 51033965

IUPAC2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
SMILESCCCN(Cc1ccccc1O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H34N4O3/c1-2-15-36(21-26-7-3-4-8-29(26)37)32(39)27-18-25-14-13-24(19-28(25)34-30(33)20-27)22-9-11-23(12-10-22)31(38)35-16-5-6-17-35/h3-4,7-14,18-19,37H,2,5-6,15-17,20-21H2,1H3,(H2,33,34)
InChIKeyXSVDATFCSPKTSB-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.51
Rot. Bonds7

About 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (PubChem CID 51033965) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
PubChem CID51033965
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
SMILESCCCN(Cc1ccccc1O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H34N4O3/c1-2-15-36(21-26-7-3-4-8-29(26)37)32(39)27-18-25-14-13-24(19-28(25)34-30(33)20-27)22-9-11-23(12-10-22)31(38)35-16-5-6-17-35/h3-4,7-14,18-19,37H,2,5-6,15-17,20-21H2,1H3,(H2,33,34)
InChIKeyXSVDATFCSPKTSB-UHFFFAOYSA-N
XLogP5.51
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (CID 51033965) is 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is CCCN(Cc1ccccc1O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The InChIKey is XSVDATFCSPKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-2-15-36(21-26-7-3-4-8-29(26)37)32(39)27-18-25-14-13-24(19-28(25)34-30(33)20-27)22-9-11-23(12-10-22)31(38)35-16-5-6-17-35/h3-4,7-14,18-19,37H,2,5-6,15-17,20-21H2,1H3,(H2,33,34).
What are the key properties of 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 51033965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).