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

C26H28N6O2 — CID 59049389

IUPAC(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\Nc1ccc2ccccc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C26H28N6O2/c1-28-23(17-27)25(29-21-12-11-19-8-2-3-9-20(19)16-21)30-22-10-4-5-15-32(26(22)34)18-24(33)31-13-6-7-14-31/h2-3,8-9,11-12,16,22,29-30H,4-7,10,13-15,18H2/b25-23+
InChIKeyPRPDMTSRMWTXOL-WJTDDFOZSA-N
MW456.55 g/mol
LogP3.46
Rot. Bonds6

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

(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile (PubChem CID 59049389) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
PubChem CID59049389
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\Nc1ccc2ccccc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C26H28N6O2/c1-28-23(17-27)25(29-21-12-11-19-8-2-3-9-20(19)16-21)30-22-10-4-5-15-32(26(22)34)18-24(33)31-13-6-7-14-31/h2-3,8-9,11-12,16,22,29-30H,4-7,10,13-15,18H2/b25-23+
InChIKeyPRPDMTSRMWTXOL-WJTDDFOZSA-N
XLogP3.46
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.46
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'}

Analyze (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile with MolForge

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Related Compounds

(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049432
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
CID 59049442
(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide
CID 59049485
3-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N,N-dimethylbenzamide
CID 70030349
4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N,N-dimethylbenzamide
CID 70030289
3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide
CID 70029957
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
2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile
CID 163768132
4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 70030082
4-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 70030081
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate
CID 59049369

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The IUPAC name of (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) is (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\Nc1ccc2ccccc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The InChIKey is PRPDMTSRMWTXOL-WJTDDFOZSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-28-23(17-27)25(29-21-12-11-19-8-2-3-9-20(19)16-21)30-22-10-4-5-15-32(26(22)34)18-24(33)31-13-6-7-14-31/h2-3,8-9,11-12,16,22,29-30H,4-7,10,13-15,18H2/b25-23+.
What are the key properties of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile has a molecular weight of 456.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 59049389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).