8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C25H32N6 — CID 7703671

IUPAC8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCc1ccc2[nH]c3nc(N/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)nnc3c2c1
InChIInChI=1S/C25H32N6/c1-5-18-10-12-22-21(14-18)23-24(27-22)28-25(31-29-23)30-26-15-20-11-9-19(13-17(20)4)8-6-7-16(2)3/h7,9-10,12,14-15,17,20H,5-6,8,11,13H2,1-4H3,(H2,27,28,30,31)/b26-15-/t17-,20+/m0/s1
InChIKeyGVWCFPPDEZEYPF-CWICUVHRSA-N
MW416.57 g/mol
LogP6.19
Rot. Bonds7

About 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 7703671) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID7703671
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCc1ccc2[nH]c3nc(N/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)nnc3c2c1
InChIInChI=1S/C25H32N6/c1-5-18-10-12-22-21(14-18)23-24(27-22)28-25(31-29-23)30-26-15-20-11-9-19(13-17(20)4)8-6-7-16(2)3/h7,9-10,12,14-15,17,20H,5-6,8,11,13H2,1-4H3,(H2,27,28,30,31)/b26-15-/t17-,20+/m0/s1
InChIKeyGVWCFPPDEZEYPF-CWICUVHRSA-N
XLogP6.19
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 7703671) is 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CCc1ccc2[nH]c3nc(N/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)nnc3c2c1.
What is the InChIKey of 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is GVWCFPPDEZEYPF-CWICUVHRSA-N. The full InChI is InChI=1S/C25H32N6/c1-5-18-10-12-22-21(14-18)23-24(27-22)28-25(31-29-23)30-26-15-20-11-9-19(13-17(20)4)8-6-7-16(2)3/h7,9-10,12,14-15,17,20H,5-6,8,11,13H2,1-4H3,(H2,27,28,30,31)/b26-15-/t17-,20+/m0/s1.
What are the key properties of 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 416.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[(Z)-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 7703671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).