1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

C25H29N7O2 — CID 142987778

IUPAC1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESC#C/C(=C\C/C(=C\CNc1ncccc1-c1nc(Nc2ccc(N(C)C)cc2)n[nH]1)OC)OC
InChIInChI=1S/C25H29N7O2/c1-6-20(33-4)13-14-21(34-5)15-17-27-23-22(8-7-16-26-23)24-29-25(31-30-24)28-18-9-11-19(12-10-18)32(2)3/h1,7-13,15-16H,14,17H2,2-5H3,(H,26,27)(H2,28,29,30,31)/b20-13+,21-15+
InChIKeyFPVIVHLWHZEWRZ-RSKMIKRQSA-N
MW459.55 g/mol
LogP4.17
Rot. Bonds11

About 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 142987778) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID142987778
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESC#C/C(=C\C/C(=C\CNc1ncccc1-c1nc(Nc2ccc(N(C)C)cc2)n[nH]1)OC)OC
InChIInChI=1S/C25H29N7O2/c1-6-20(33-4)13-14-21(34-5)15-17-27-23-22(8-7-16-26-23)24-29-25(31-30-24)28-18-9-11-19(12-10-18)32(2)3/h1,7-13,15-16H,14,17H2,2-5H3,(H,26,27)(H2,28,29,30,31)/b20-13+,21-15+
InChIKeyFPVIVHLWHZEWRZ-RSKMIKRQSA-N
XLogP4.17
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 142987778) is 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is C#C/C(=C\C/C(=C\CNc1ncccc1-c1nc(Nc2ccc(N(C)C)cc2)n[nH]1)OC)OC.
What is the InChIKey of 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is FPVIVHLWHZEWRZ-RSKMIKRQSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-6-20(33-4)13-14-21(34-5)15-17-27-23-22(8-7-16-26-23)24-29-25(31-30-24)28-18-9-11-19(12-10-18)32(2)3/h1,7-13,15-16H,14,17H2,2-5H3,(H,26,27)(H2,28,29,30,31)/b20-13+,21-15+.
What are the key properties of 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 459.55 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 142987778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).