(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene

C15H25N3 — CID 54248879

IUPAC(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
SMILESC[C@H](CN=[N+]=[N-])C1=CCCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C15H25N3/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-17-18-16/h8,11-13H,4-7,9-10H2,1-3H3/t11-,12+,13?,15-/m0/s1
InChIKeyQVHNZCFQGYJUBL-YOOVYSLHSA-N
MW247.39 g/mol
LogP5.10
Rot. Bonds3

About (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene

(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene (PubChem CID 54248879) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
PubChem CID54248879
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
SMILESC[C@H](CN=[N+]=[N-])C1=CCCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C15H25N3/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-17-18-16/h8,11-13H,4-7,9-10H2,1-3H3/t11-,12+,13?,15-/m0/s1
InChIKeyQVHNZCFQGYJUBL-YOOVYSLHSA-N
XLogP5.10
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene?
The IUPAC name of (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene (CID 54248879) is (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene.
What is the SMILES notation for (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene?
The canonical SMILES for (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene is C[C@H](CN=[N+]=[N-])C1=CCCC2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene?
The InChIKey is QVHNZCFQGYJUBL-YOOVYSLHSA-N. The full InChI is InChI=1S/C15H25N3/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-17-18-16/h8,11-13H,4-7,9-10H2,1-3H3/t11-,12+,13?,15-/m0/s1.
What are the key properties of (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene?
(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene has a molecular weight of 247.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene is sourced from PubChem (CID 54248879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).