(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C38H40N6O2 — CID 25017804

IUPAC(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C38H40N6O2/c39-25-33(23-29-10-14-35(15-11-29)43-18-3-1-4-19-43)37(45)41-27-31-8-7-9-32(22-31)28-42-38(46)34(26-40)24-30-12-16-36(17-13-30)44-20-5-2-6-21-44/h7-17,22-24H,1-6,18-21,27-28H2,(H,41,45)(H,42,46)/b33-23-,34-24-
InChIKeyQBMNPGSYEZNBBC-DQWRGTGXSA-N
MW612.78 g/mol
LogP6.11
Rot. Bonds10

About (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 25017804) has the molecular formula C38H40N6O2 and a molecular weight of 612.78 g/mol. Its IUPAC name is (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID25017804
Molecular FormulaC38H40N6O2
Molecular Weight612.78 g/mol
Exact Mass612.32
IUPAC Name(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C38H40N6O2/c39-25-33(23-29-10-14-35(15-11-29)43-18-3-1-4-19-43)37(45)41-27-31-8-7-9-32(22-31)28-42-38(46)34(26-40)24-30-12-16-36(17-13-30)44-20-5-2-6-21-44/h7-17,22-24H,1-6,18-21,27-28H2,(H,41,45)(H,42,46)/b33-23-,34-24-
InChIKeyQBMNPGSYEZNBBC-DQWRGTGXSA-N
XLogP6.11
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide with MolForge

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Related Compounds

N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 25017804) is (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is QBMNPGSYEZNBBC-DQWRGTGXSA-N. The full InChI is InChI=1S/C38H40N6O2/c39-25-33(23-29-10-14-35(15-11-29)43-18-3-1-4-19-43)37(45)41-27-31-8-7-9-32(22-31)28-42-38(46)34(26-40)24-30-12-16-36(17-13-30)44-20-5-2-6-21-44/h7-17,22-24H,1-6,18-21,27-28H2,(H,41,45)(H,42,46)/b33-23-,34-24-.
What are the key properties of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 612.78 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 25017804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).