[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate

C26H35N7O3 — CID 87329174

IUPAC[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(/C(=N/C2C3CC4CC2CC(OC(N)=O)(C4)C3)NC#N)cnn1/C=C/C(C)(C)C#N
InChIInChI=1S/C26H35N7O3/c1-16(2)13-35-23-20(12-31-33(23)6-5-25(3,4)14-27)22(30-15-28)32-21-18-7-17-8-19(21)11-26(9-17,10-18)36-24(29)34/h5-6,12,16-19,21H,7-11,13H2,1-4H3,(H2,29,34)(H,30,32)/b6-5+
InChIKeyQBPHFKVWAMXDIJ-AATRIKPKSA-N
MW493.61 g/mol
LogP3.80
Rot. Bonds8

About [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate

[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate (PubChem CID 87329174) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate
PubChem CID87329174
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(/C(=N/C2C3CC4CC2CC(OC(N)=O)(C4)C3)NC#N)cnn1/C=C/C(C)(C)C#N
InChIInChI=1S/C26H35N7O3/c1-16(2)13-35-23-20(12-31-33(23)6-5-25(3,4)14-27)22(30-15-28)32-21-18-7-17-8-19(21)11-26(9-17,10-18)36-24(29)34/h5-6,12,16-19,21H,7-11,13H2,1-4H3,(H2,29,34)(H,30,32)/b6-5+
InChIKeyQBPHFKVWAMXDIJ-AATRIKPKSA-N
XLogP3.80
TPSA151.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate (CID 87329174) is [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate is CC(C)COc1c(/C(=N/C2C3CC4CC2CC(OC(N)=O)(C4)C3)NC#N)cnn1/C=C/C(C)(C)C#N.
What is the InChIKey of [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate?
The InChIKey is QBPHFKVWAMXDIJ-AATRIKPKSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-16(2)13-35-23-20(12-31-33(23)6-5-25(3,4)14-27)22(30-15-28)32-21-18-7-17-8-19(21)11-26(9-17,10-18)36-24(29)34/h5-6,12,16-19,21H,7-11,13H2,1-4H3,(H2,29,34)(H,30,32)/b6-5+.
What are the key properties of [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate?
[4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate has a molecular weight of 493.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(cyanoamino)-[1-[(E)-3-cyano-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazol-4-yl]methylidene]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 87329174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).