(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal

C25H32ClN5O2 — CID 143995061

IUPAC(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal
SMILESC=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC
InChIInChI=1S/C25H32ClN5O2/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30)/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+
InChIKeyDRPVWQRKELQWND-QQHJSLGTSA-N
MW470.02 g/mol
LogP5.16
Rot. Bonds11

About (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal

(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal (PubChem CID 143995061) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal.

Molecular Properties

Compound Name(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal
PubChem CID143995061
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal
SMILESC=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC
InChIInChI=1S/C25H32ClN5O2/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30)/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+
InChIKeyDRPVWQRKELQWND-QQHJSLGTSA-N
XLogP5.16
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane
CID 143995060
ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995695
(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995696

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal?
The IUPAC name of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal (CID 143995061) is (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal.
What is the SMILES notation for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal?
The canonical SMILES for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal is C=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC.
What is the InChIKey of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal?
The InChIKey is DRPVWQRKELQWND-QQHJSLGTSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30)/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+.
What are the key properties of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal?
(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal has a molecular weight of 470.02 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal is sourced from PubChem (CID 143995061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).