N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide

C24H35N5O2 — CID 88575171

IUPACN-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide
SMILESC=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)/C(C=C)=C/CC
InChIInChI=1S/C24H35N5O2/c1-6-12-20(7-2)29(22(30)15-28-17-25-16-26-28)23(21(8-3)18(4)5)24(31)27-19-13-10-9-11-14-19/h7-8,12,16-17,19,23H,2-3,6,9-11,13-15H2,1,4-5H3,(H,27,31)/b20-12+
InChIKeyQVNIWAXDGYRCNQ-UDWIEESQSA-N
MW425.58 g/mol
LogP3.93
Rot. Bonds10

About N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide

N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide (PubChem CID 88575171) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide.

Molecular Properties

Compound NameN-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide
PubChem CID88575171
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide
SMILESC=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)/C(C=C)=C/CC
InChIInChI=1S/C24H35N5O2/c1-6-12-20(7-2)29(22(30)15-28-17-25-16-26-28)23(21(8-3)18(4)5)24(31)27-19-13-10-9-11-14-19/h7-8,12,16-17,19,23H,2-3,6,9-11,13-15H2,1,4-5H3,(H,27,31)/b20-12+
InChIKeyQVNIWAXDGYRCNQ-UDWIEESQSA-N
XLogP3.93
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide?
The IUPAC name of N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide (CID 88575171) is N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide.
What is the SMILES notation for N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide?
The canonical SMILES for N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide is C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)/C(C=C)=C/CC.
What is the InChIKey of N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide?
The InChIKey is QVNIWAXDGYRCNQ-UDWIEESQSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-6-12-20(7-2)29(22(30)15-28-17-25-16-26-28)23(21(8-3)18(4)5)24(31)27-19-13-10-9-11-14-19/h7-8,12,16-17,19,23H,2-3,6,9-11,13-15H2,1,4-5H3,(H,27,31)/b20-12+.
What are the key properties of N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide?
N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide has a molecular weight of 425.58 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-ethenyl-2-[[(3E)-hexa-1,3-dien-3-yl]-[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-methylpent-3-enamide is sourced from PubChem (CID 88575171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).