2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C34H39N5O2 — CID 146531120

IUPAC2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN[C@@H](c5ccccc5)C4)cc3)cc2N=C(N)C1
InChIInChI=1S/C34H39N5O2/c1-3-17-38(18-4-2)34(41)29-20-28-15-14-27(21-30(28)37-32(35)22-29)24-10-12-26(13-11-24)33(40)39-19-16-36-31(23-39)25-8-6-5-7-9-25/h5-15,20-21,31,36H,3-4,16-19,22-23H2,1-2H3,(H2,35,37)/t31-/m1/s1
InChIKeyCTKATRJJYYOKRG-WJOKGBTCSA-N
MW549.72 g/mol
LogP5.56
Rot. Bonds8

About 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 146531120) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID146531120
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN[C@@H](c5ccccc5)C4)cc3)cc2N=C(N)C1
InChIInChI=1S/C34H39N5O2/c1-3-17-38(18-4-2)34(41)29-20-28-15-14-27(21-30(28)37-32(35)22-29)24-10-12-26(13-11-24)33(40)39-19-16-36-31(23-39)25-8-6-5-7-9-25/h5-15,20-21,31,36H,3-4,16-19,22-23H2,1-2H3,(H2,35,37)/t31-/m1/s1
InChIKeyCTKATRJJYYOKRG-WJOKGBTCSA-N
XLogP5.56
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 146531120) is 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN[C@@H](c5ccccc5)C4)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is CTKATRJJYYOKRG-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-3-17-38(18-4-2)34(41)29-20-28-15-14-27(21-30(28)37-32(35)22-29)24-10-12-26(13-11-24)33(40)39-19-16-36-31(23-39)25-8-6-5-7-9-25/h5-15,20-21,31,36H,3-4,16-19,22-23H2,1-2H3,(H2,35,37)/t31-/m1/s1.
What are the key properties of 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 146531120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).