(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol

C21H22N4O2 — CID 101282063

IUPAC(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol
SMILESC[C@]12CCc3cc(Oc4nnnn4-c4ccccc4)ccc3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H22N4O2/c1-21-12-11-14-13-16(7-8-17(14)18(21)9-10-19(21)26)27-20-22-23-24-25(20)15-5-3-2-4-6-15/h2-8,13,18-19,26H,9-12H2,1H3/t18-,19-,21-/m0/s1
InChIKeyGADNMBSLPDFNOK-ZJOUEHCJSA-N
MW362.43 g/mol
LogP3.65
Rot. Bonds3

About (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol

(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol (PubChem CID 101282063) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol.

Molecular Properties

Compound Name(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol
PubChem CID101282063
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol
SMILESC[C@]12CCc3cc(Oc4nnnn4-c4ccccc4)ccc3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H22N4O2/c1-21-12-11-14-13-16(7-8-17(14)18(21)9-10-19(21)26)27-20-22-23-24-25(20)15-5-3-2-4-6-15/h2-8,13,18-19,26H,9-12H2,1H3/t18-,19-,21-/m0/s1
InChIKeyGADNMBSLPDFNOK-ZJOUEHCJSA-N
XLogP3.65
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-5-(4-phenylphenoxy)tetrazole
CID 2477634
5-(6-bromonaphthalen-2-yl)oxy-1-phenyltetrazole
CID 8565211
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cycloheptanamine
CID 17206293
5-(4-bromo-3,5-dimethylphenoxy)-1-phenyltetrazole
CID 107724421
methyl 2-phenyl-5-(1-phenyltetrazol-5-yl)oxybenzoate
CID 22296984
5-butoxy-1-phenyltetrazole
CID 3098284
(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine
CID 51988104
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363
2-[4-(1-phenyltetrazol-5-yl)oxyphenyl]-1,3,4-oxadiazole
CID 2526141
2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]butan-1-ol
CID 17206251

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol?
The IUPAC name of (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol (CID 101282063) is (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol.
What is the SMILES notation for (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol?
The canonical SMILES for (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol is C[C@]12CCc3cc(Oc4nnnn4-c4ccccc4)ccc3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol?
The InChIKey is GADNMBSLPDFNOK-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21-12-11-14-13-16(7-8-17(14)18(21)9-10-19(21)26)27-20-22-23-24-25(20)15-5-3-2-4-6-15/h2-8,13,18-19,26H,9-12H2,1H3/t18-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol?
(3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol has a molecular weight of 362.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bS)-3a-methyl-7-(1-phenyltetrazol-5-yl)oxy-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-ol is sourced from PubChem (CID 101282063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).