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

C24H30N6 — CID 129440157

About 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

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 (PubChem CID 129440157) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129440157
• Molecular Formula: C24H30N6
• Molecular Weight: 402.55 g/mol
• Exact Mass: 402.25
• IUPAC Name: 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
• SMILES: Cc1ccc2[nH]c3nc(NN=C[C@@H]4C[C@H]5C(=CCCC5(C)C)C[C@H]4C)nnc3c2c1
• InChI: InChI=1S/C24H30N6/c1-14-7-8-20-18(10-14)21-22(26-20)27-23(30-28-21)29-25-13-17-12-19-16(11-15(17)2)6-5-9-24(19,3)4/h6-8,10,13,15,17,19H,5,9,11-12H2,1-4H3,(H2,26,27,29,30)/t15-,17+,19+/m1/s1
• InChIKey: QYIMABHCVGWZOK-AYBZRNKSSA-N
• XLogP: 5.62
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc2[nH]c3nc(NN=C[C@@H]4C[C@H]5C(=CCCC5(C)C)C[C@H]4C)nnc3c2c1.

What is the InChIKey of 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?

The InChIKey is QYIMABHCVGWZOK-AYBZRNKSSA-N. The full InChI is InChI=1S/C24H30N6/c1-14-7-8-20-18(10-14)21-22(26-20)27-23(30-28-21)29-25-13-17-12-19-16(11-15(17)2)6-5-9-24(19,3)4/h6-8,10,13,15,17,19H,5,9,11-12H2,1-4H3,(H2,26,27,29,30)/t15-,17+,19+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 402.55 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 129440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).