N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide

C31H33N5O2 — CID 90316541

IUPACN-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)c(C#N)c1
InChIInChI=1S/C31H33N5O2/c1-4-31(2,3)30(38)33-22-13-14-27(21(19-22)20-32)35-15-17-36(18-16-35)28-23-9-5-6-10-24(23)29(37)34-26-12-8-7-11-25(26)28/h5-14,19,28H,4,15-18H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyHKZZJNQAABZIDV-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.41
Rot. Bonds5

About N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide

N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide (PubChem CID 90316541) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide
PubChem CID90316541
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)c(C#N)c1
InChIInChI=1S/C31H33N5O2/c1-4-31(2,3)30(38)33-22-13-14-27(21(19-22)20-32)35-15-17-36(18-16-35)28-23-9-5-6-10-24(23)29(37)34-26-12-8-7-11-25(26)28/h5-14,19,28H,4,15-18H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyHKZZJNQAABZIDV-UHFFFAOYSA-N
XLogP5.41
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide (CID 90316541) is N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide?
The InChIKey is HKZZJNQAABZIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-4-31(2,3)30(38)33-22-13-14-27(21(19-22)20-32)35-15-17-36(18-16-35)28-23-9-5-6-10-24(23)29(37)34-26-12-8-7-11-25(26)28/h5-14,19,28H,4,15-18H2,1-3H3,(H,33,38)(H,34,37).
What are the key properties of N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide?
N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide has a molecular weight of 507.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 90316541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).