N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C24H30N6 — CID 129439584

IUPACN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C24H30N6/c1-15-12-16-8-7-11-24(2,3)19(16)13-17(15)14-25-28-23-26-22-21(27-29-23)18-9-5-6-10-20(18)30(22)4/h5-6,8-10,14-15,17,19H,7,11-13H2,1-4H3,(H,26,28,29)/t15-,17+,19-/m1/s1
InChIKeyNDSONPMOFYKBTC-HHXXYDBFSA-N
MW402.55 g/mol
LogP5.32
Rot. Bonds3

About N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 129439584) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID129439584
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC NameN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C24H30N6/c1-15-12-16-8-7-11-24(2,3)19(16)13-17(15)14-25-28-23-26-22-21(27-29-23)18-9-5-6-10-20(18)30(22)4/h5-6,8-10,14-15,17,19H,7,11-13H2,1-4H3,(H,26,28,29)/t15-,17+,19-/m1/s1
InChIKeyNDSONPMOFYKBTC-HHXXYDBFSA-N
XLogP5.32
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 129439584) is N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is NDSONPMOFYKBTC-HHXXYDBFSA-N. The full InChI is InChI=1S/C24H30N6/c1-15-12-16-8-7-11-24(2,3)19(16)13-17(15)14-25-28-23-26-22-21(27-29-23)18-9-5-6-10-20(18)30(22)4/h5-6,8-10,14-15,17,19H,7,11-13H2,1-4H3,(H,26,28,29)/t15-,17+,19-/m1/s1.
What are the key properties of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 402.55 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 129439584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).