1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine

C25H41N3O2 — CID 162826019

IUPAC1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2
InChIInChI=1S/C25H41N3O2/c1-17(18-7-4-3-5-8-18)20-15-22-21(25(30)11-6-9-19(20)16-25)10-12-24(22,29)13-14-28-23(26)27-2/h6,9,18-22,29-30H,1,3-5,7-8,10-16H2,2H3,(H3,26,27,28)/t19-,20+,21+,22+,24-,25-/m1/s1
InChIKeyRIKBVNWYYIGJCA-ODLCKXIXSA-N
MW415.62 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine

1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine (PubChem CID 162826019) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
PubChem CID162826019
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2
InChIInChI=1S/C25H41N3O2/c1-17(18-7-4-3-5-8-18)20-15-22-21(25(30)11-6-9-19(20)16-25)10-12-24(22,29)13-14-28-23(26)27-2/h6,9,18-22,29-30H,1,3-5,7-8,10-16H2,2H3,(H3,26,27,28)/t19-,20+,21+,22+,24-,25-/m1/s1
InChIKeyRIKBVNWYYIGJCA-ODLCKXIXSA-N
XLogP3.52
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.52
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,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine (CID 162826019) is 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine is C=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2.
What is the InChIKey of 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The InChIKey is RIKBVNWYYIGJCA-ODLCKXIXSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-17(18-7-4-3-5-8-18)20-15-22-21(25(30)11-6-9-19(20)16-25)10-12-24(22,29)13-14-28-23(26)27-2/h6,9,18-22,29-30H,1,3-5,7-8,10-16H2,2H3,(H3,26,27,28)/t19-,20+,21+,22+,24-,25-/m1/s1.
What are the key properties of 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine has a molecular weight of 415.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,5R,6S,8R,9S)-8-(1-cyclohexylethenyl)-1,5-dihydroxy-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162826019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).