(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol

C18H23N3O2 — CID 146624257

IUPAC(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol
SMILESCO[C@@]12C[C@H]3C[C@@H](C1)C(C(N=[N+]=[N-])c1ccccc1)[C@](O)(C3)C2
InChIInChI=1S/C18H23N3O2/c1-23-17-8-12-7-14(10-17)15(18(22,9-12)11-17)16(20-21-19)13-5-3-2-4-6-13/h2-6,12,14-16,22H,7-11H2,1H3/t12-,14+,15?,16?,17+,18+/m1/s1
InChIKeyNRZVANCMCQPXSQ-RGQLVHAJSA-N
MW313.40 g/mol
LogP3.99
Rot. Bonds4

About (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol

(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol (PubChem CID 146624257) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol.

Molecular Properties

Compound Name(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol
PubChem CID146624257
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol
SMILESCO[C@@]12C[C@H]3C[C@@H](C1)C(C(N=[N+]=[N-])c1ccccc1)[C@](O)(C3)C2
InChIInChI=1S/C18H23N3O2/c1-23-17-8-12-7-14(10-17)15(18(22,9-12)11-17)16(20-21-19)13-5-3-2-4-6-13/h2-6,12,14-16,22H,7-11H2,1H3/t12-,14+,15?,16?,17+,18+/m1/s1
InChIKeyNRZVANCMCQPXSQ-RGQLVHAJSA-N
XLogP3.99
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol?
The IUPAC name of (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol (CID 146624257) is (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol.
What is the SMILES notation for (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol?
The canonical SMILES for (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol is CO[C@@]12C[C@H]3C[C@@H](C1)C(C(N=[N+]=[N-])c1ccccc1)[C@](O)(C3)C2.
What is the InChIKey of (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol?
The InChIKey is NRZVANCMCQPXSQ-RGQLVHAJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-17-8-12-7-14(10-17)15(18(22,9-12)11-17)16(20-21-19)13-5-3-2-4-6-13/h2-6,12,14-16,22H,7-11H2,1H3/t12-,14+,15?,16?,17+,18+/m1/s1.
What are the key properties of (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol?
(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol has a molecular weight of 313.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol is sourced from PubChem (CID 146624257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).