(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol

C20H32N4O5 — CID 52937609

IUPAC(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32N4O5/c25-15-14(16(26)18(28)19(29)17(15)27)21-7-13-8-24(23-22-13)9-20-4-10-1-11(5-20)3-12(2-10)6-20/h8,10-12,14-19,21,25-29H,1-7,9H2/t10?,11?,12?,14?,15-,16+,17+,18-,19?,20?
InChIKeyWUOWYKPGZRQBCX-RPWWLJJESA-N
MW408.50 g/mol
LogP-1.23
Rot. Bonds5

About (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol

(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol (PubChem CID 52937609) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
PubChem CID52937609
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32N4O5/c25-15-14(16(26)18(28)19(29)17(15)27)21-7-13-8-24(23-22-13)9-20-4-10-1-11(5-20)3-12(2-10)6-20/h8,10-12,14-19,21,25-29H,1-7,9H2/t10?,11?,12?,14?,15-,16+,17+,18-,19?,20?
InChIKeyWUOWYKPGZRQBCX-RPWWLJJESA-N
XLogP-1.23
TPSA143.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol (CID 52937609) is (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol is OC1[C@@H](O)[C@H](O)C(NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The InChIKey is WUOWYKPGZRQBCX-RPWWLJJESA-N. The full InChI is InChI=1S/C20H32N4O5/c25-15-14(16(26)18(28)19(29)17(15)27)21-7-13-8-24(23-22-13)9-20-4-10-1-11(5-20)3-12(2-10)6-20/h8,10-12,14-19,21,25-29H,1-7,9H2/t10?,11?,12?,14?,15-,16+,17+,18-,19?,20?.
What are the key properties of (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
(1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol has a molecular weight of 408.50 g/mol, XLogP of -1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-6-[[1-(1-adamantylmethyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 52937609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).