(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile

C22H26N6O2 — CID 59049432

IUPAC(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\Nc1ccccc1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H26N6O2/c1-24-19(15-23)21(25-17-9-3-2-4-10-17)26-18-11-5-6-14-28(22(18)30)16-20(29)27-12-7-8-13-27/h2-4,9-10,18,25-26H,5-8,11-14,16H2/b21-19+
InChIKeyWSESZKVVVOCGQW-XUTLUUPISA-N
MW406.49 g/mol
LogP2.30
Rot. Bonds6

About (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile

(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile (PubChem CID 59049432) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
PubChem CID59049432
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\Nc1ccccc1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H26N6O2/c1-24-19(15-23)21(25-17-9-3-2-4-10-17)26-18-11-5-6-14-28(22(18)30)16-20(29)27-12-7-8-13-27/h2-4,9-10,18,25-26H,5-8,11-14,16H2/b21-19+
InChIKeyWSESZKVVVOCGQW-XUTLUUPISA-N
XLogP2.30
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049389
3-[[(E)-1-anilino-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 18612616
(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70032782
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
CID 59049442
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylpiperazine-1-carboxamide
CID 50831233
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
4-[2-(azepan-1-yl)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 50831198
methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate
CID 59049425

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The IUPAC name of (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile (CID 59049432) is (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The canonical SMILES for (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\Nc1ccccc1)NC1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The InChIKey is WSESZKVVVOCGQW-XUTLUUPISA-N. The full InChI is InChI=1S/C22H26N6O2/c1-24-19(15-23)21(25-17-9-3-2-4-10-17)26-18-11-5-6-14-28(22(18)30)16-20(29)27-12-7-8-13-27/h2-4,9-10,18,25-26H,5-8,11-14,16H2/b21-19+.
What are the key properties of (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile has a molecular weight of 406.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 59049432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).