[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol

C21H32N2O2 — CID 139561975

IUPAC[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4conc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C21H32N2O2/c1-13-4-5-17-16(10-22)18(6-7-20(13,17)2)21(3)9-14-12-25-23-19(14)8-15(21)11-24/h12,15-18,24H,1,4-11,22H2,2-3H3/t15-,16+,17+,18+,20-,21+/m1/s1
InChIKeyGUNUJLGZNZZNOJ-QPNVGHEYSA-N
MW344.50 g/mol
LogP3.35
Rot. Bonds3

About [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol

[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol (PubChem CID 139561975) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol
PubChem CID139561975
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4conc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C21H32N2O2/c1-13-4-5-17-16(10-22)18(6-7-20(13,17)2)21(3)9-14-12-25-23-19(14)8-15(21)11-24/h12,15-18,24H,1,4-11,22H2,2-3H3/t15-,16+,17+,18+,20-,21+/m1/s1
InChIKeyGUNUJLGZNZZNOJ-QPNVGHEYSA-N
XLogP3.35
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol (CID 139561975) is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4conc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol?
The InChIKey is GUNUJLGZNZZNOJ-QPNVGHEYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-13-4-5-17-16(10-22)18(6-7-20(13,17)2)21(3)9-14-12-25-23-19(14)8-15(21)11-24/h12,15-18,24H,1,4-11,22H2,2-3H3/t15-,16+,17+,18+,20-,21+/m1/s1.
What are the key properties of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol?
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol has a molecular weight of 344.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol is sourced from PubChem (CID 139561975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).