(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene

C21H34N6 — CID 118969600

IUPAC(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C
InChIInChI=1S/C21H34N6/c1-14-7-9-21(4,16(11-14)12-24-26-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-25-27-23/h14,16-19H,2,5-13H2,1,3-4H3/t14-,16+,17-,18-,19-,20+,21-/m0/s1
InChIKeyICTJDOPIGXBMBE-OSBZKKERSA-N
MW370.55 g/mol
LogP7.05
Rot. Bonds5

About (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene

(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 118969600) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID118969600
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C
InChIInChI=1S/C21H34N6/c1-14-7-9-21(4,16(11-14)12-24-26-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-25-27-23/h14,16-19H,2,5-13H2,1,3-4H3/t14-,16+,17-,18-,19-,20+,21-/m0/s1
InChIKeyICTJDOPIGXBMBE-OSBZKKERSA-N
XLogP7.05
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene (CID 118969600) is (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene is C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.
What is the InChIKey of (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is ICTJDOPIGXBMBE-OSBZKKERSA-N. The full InChI is InChI=1S/C21H34N6/c1-14-7-9-21(4,16(11-14)12-24-26-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-25-27-23/h14,16-19H,2,5-13H2,1,3-4H3/t14-,16+,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene?
(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 370.55 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 118969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).