1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

C25H43N3O2 — CID 162830493

IUPAC1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCC[C@]1(O)CC[C@H]2[C@@H]1C[C@@H](C1=CCC[C@H]3CCCC[C@@H]13)CC[C@@]2(C)O
InChIInChI=1S/C25H43N3O2/c1-24(29)12-10-18(20-9-5-7-17-6-3-4-8-19(17)20)16-22-21(24)11-13-25(22,30)14-15-28-23(26)27-2/h9,17-19,21-22,29-30H,3-8,10-16H2,1-2H3,(H3,26,27,28)/t17-,18+,19-,21+,22+,24-,25-/m1/s1
InChIKeyIANOPMUQDBFUEJ-DWZSISIWSA-N
MW417.64 g/mol
LogP3.75
Rot. Bonds4

About 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162830493) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
PubChem CID162830493
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCC[C@]1(O)CC[C@H]2[C@@H]1C[C@@H](C1=CCC[C@H]3CCCC[C@@H]13)CC[C@@]2(C)O
InChIInChI=1S/C25H43N3O2/c1-24(29)12-10-18(20-9-5-7-17-6-3-4-8-19(17)20)16-22-21(24)11-13-25(22,30)14-15-28-23(26)27-2/h9,17-19,21-22,29-30H,3-8,10-16H2,1-2H3,(H3,26,27,28)/t17-,18+,19-,21+,22+,24-,25-/m1/s1
InChIKeyIANOPMUQDBFUEJ-DWZSISIWSA-N
XLogP3.75
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162830493) is 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C/N=C(\N)NCC[C@]1(O)CC[C@H]2[C@@H]1C[C@@H](C1=CCC[C@H]3CCCC[C@@H]13)CC[C@@]2(C)O.
What is the InChIKey of 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The InChIKey is IANOPMUQDBFUEJ-DWZSISIWSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-24(29)12-10-18(20-9-5-7-17-6-3-4-8-19(17)20)16-22-21(24)11-13-25(22,30)14-15-28-23(26)27-2/h9,17-19,21-22,29-30H,3-8,10-16H2,1-2H3,(H3,26,27,28)/t17-,18+,19-,21+,22+,24-,25-/m1/s1.
What are the key properties of 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 417.64 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3aS,4R,7S,8aS)-7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162830493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).