2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide

C35H34N6O6 — CID 72623260

IUPAC2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccc2[nH]c(=O)oc2c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc4[nH]c(=O)oc4c3)CC2)CC1
InChIInChI=1S/C35H34N6O6/c1-37-29(16-23-7-13-28-31(18-23)47-35(45)41-28)33(43)39-26-10-4-21(5-11-26)14-20-2-8-25(9-3-20)38-32(42)24(19-36)15-22-6-12-27-30(17-22)46-34(44)40-27/h6-7,12-13,15-18,20-21,25-26H,2-5,8-11,14H2,(H,38,42)(H,39,43)(H,40,44)(H,41,45)
InChIKeyWMFDTCYZGOQLDU-UHFFFAOYSA-N
MW634.69 g/mol
LogP5.16
Rot. Bonds8

About 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide

2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide (PubChem CID 72623260) has the molecular formula C35H34N6O6 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
PubChem CID72623260
Molecular FormulaC35H34N6O6
Molecular Weight634.69 g/mol
Exact Mass634.25
IUPAC Name2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccc2[nH]c(=O)oc2c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc4[nH]c(=O)oc4c3)CC2)CC1
InChIInChI=1S/C35H34N6O6/c1-37-29(16-23-7-13-28-31(18-23)47-35(45)41-28)33(43)39-26-10-4-21(5-11-26)14-20-2-8-25(9-3-20)38-32(42)24(19-36)15-22-6-12-27-30(17-22)46-34(44)40-27/h6-7,12-13,15-18,20-21,25-26H,2-5,8-11,14H2,(H,38,42)(H,39,43)(H,40,44)(H,41,45)
InChIKeyWMFDTCYZGOQLDU-UHFFFAOYSA-N
XLogP5.16
TPSA178.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5467485
2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126828642
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
(Z)-2-cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 787842

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide (CID 72623260) is 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide is [C-]#[N+]C(=Cc1ccc2[nH]c(=O)oc2c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc4[nH]c(=O)oc4c3)CC2)CC1.
What is the InChIKey of 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
The InChIKey is WMFDTCYZGOQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O6/c1-37-29(16-23-7-13-28-31(18-23)47-35(45)41-28)33(43)39-26-10-4-21(5-11-26)14-20-2-8-25(9-3-20)38-32(42)24(19-36)15-22-6-12-27-30(17-22)46-34(44)40-27/h6-7,12-13,15-18,20-21,25-26H,2-5,8-11,14H2,(H,38,42)(H,39,43)(H,40,44)(H,41,45).
What are the key properties of 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide?
2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide has a molecular weight of 634.69 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[4-[[2-isocyano-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enamide is sourced from PubChem (CID 72623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).