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

C19H22N6 — CID 7329465

IUPACN-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@H](C)C1
InChIInChI=1S/C19H22N6/c1-11-4-6-14(13(3)8-11)10-20-24-19-22-18-17(23-25-19)15-9-12(2)5-7-16(15)21-18/h4-5,7,9-10,13-14H,6,8H2,1-3H3,(H2,21,22,24,25)/b20-10-/t13-,14-/m1/s1
InChIKeyYUJSQARWAWWGRC-CYMDBXIPSA-N
MW334.43 g/mol
LogP4.20
Rot. Bonds3

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

N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 7329465) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID7329465
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC NameN-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@H](C)C1
InChIInChI=1S/C19H22N6/c1-11-4-6-14(13(3)8-11)10-20-24-19-22-18-17(23-25-19)15-9-12(2)5-7-16(15)21-18/h4-5,7,9-10,13-14H,6,8H2,1-3H3,(H2,21,22,24,25)/b20-10-/t13-,14-/m1/s1
InChIKeyYUJSQARWAWWGRC-CYMDBXIPSA-N
XLogP4.20
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.20
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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Related Compounds

8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7675938
N-[[(2R,3R,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 129440157
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
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6841972
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19577572
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265472

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 7329465) is N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@H](C)C1.
What is the InChIKey of N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is YUJSQARWAWWGRC-CYMDBXIPSA-N. The full InChI is InChI=1S/C19H22N6/c1-11-4-6-14(13(3)8-11)10-20-24-19-22-18-17(23-25-19)15-9-12(2)5-7-16(15)21-18/h4-5,7,9-10,13-14H,6,8H2,1-3H3,(H2,21,22,24,25)/b20-10-/t13-,14-/m1/s1.
What are the key properties of N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 334.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 7329465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).