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

C31H33N5O3 — CID 90316456

IUPACN-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)C[C@H]2C)c(C#N)c1
InChIInChI=1S/C31H33N5O3/c1-4-28(39-3)31(38)33-22-13-14-27(21(17-22)18-32)36-16-15-35(19-20(36)2)29-23-9-5-6-10-24(23)30(37)34-26-12-8-7-11-25(26)29/h5-14,17,20,28-29H,4,15-16,19H2,1-3H3,(H,33,38)(H,34,37)/t20-,28?,29?/m1/s1
InChIKeyZPQCZTIJZGTCMY-NXYBQELWSA-N
MW523.64 g/mol
LogP4.79
Rot. Bonds6

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

N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide (PubChem CID 90316456) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
PubChem CID90316456
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)C[C@H]2C)c(C#N)c1
InChIInChI=1S/C31H33N5O3/c1-4-28(39-3)31(38)33-22-13-14-27(21(17-22)18-32)36-16-15-35(19-20(36)2)29-23-9-5-6-10-24(23)30(37)34-26-12-8-7-11-25(26)29/h5-14,17,20,28-29H,4,15-16,19H2,1-3H3,(H,33,38)(H,34,37)/t20-,28?,29?/m1/s1
InChIKeyZPQCZTIJZGTCMY-NXYBQELWSA-N
XLogP4.79
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The IUPAC name of N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide (CID 90316456) is N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide.
What is the SMILES notation for N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The canonical SMILES for N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide is CCC(OC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4NC(=O)c4ccccc43)C[C@H]2C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The InChIKey is ZPQCZTIJZGTCMY-NXYBQELWSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-4-28(39-3)31(38)33-22-13-14-27(21(17-22)18-32)36-16-15-35(19-20(36)2)29-23-9-5-6-10-24(23)30(37)34-26-12-8-7-11-25(26)29/h5-14,17,20,28-29H,4,15-16,19H2,1-3H3,(H,33,38)(H,34,37)/t20-,28?,29?/m1/s1.
What are the key properties of N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide has a molecular weight of 523.64 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide is sourced from PubChem (CID 90316456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).