(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde

C20H31N3O2 — CID 173483399

IUPAC(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
SMILESC=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](O)C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C20H31N3O2/c1-13-4-5-17-16(11-22-23-21)18(7-9-19(13,17)2)20(3)8-6-15(25)10-14(20)12-24/h12,14-18,25H,1,4-11H2,2-3H3/t14-,15+,16+,17?,18?,19-,20+/m1/s1
InChIKeyCWUHHRHRDBBPEV-RFZKYFRTSA-N
MW345.49 g/mol
LogP4.66
Rot. Bonds4

About (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde

(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde (PubChem CID 173483399) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
PubChem CID173483399
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
SMILESC=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](O)C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C20H31N3O2/c1-13-4-5-17-16(11-22-23-21)18(7-9-19(13,17)2)20(3)8-6-15(25)10-14(20)12-24/h12,14-18,25H,1,4-11H2,2-3H3/t14-,15+,16+,17?,18?,19-,20+/m1/s1
InChIKeyCWUHHRHRDBBPEV-RFZKYFRTSA-N
XLogP4.66
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 130246587
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane
CID 160991646
[(1S,2R,5S)-2-[(4R,7aS)-7a-methyl-1-methylidene-4-(methylsulfonyloxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
CID 123918289
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(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;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid
CID 162136167
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethylidene)-4-methylcyclohexan-1-one
CID 155789834
4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838133
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol
CID 66838195

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde (CID 173483399) is (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde is C=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](O)C[C@@H]3C=O)CC[C@]12C.
What is the InChIKey of (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde?
The InChIKey is CWUHHRHRDBBPEV-RFZKYFRTSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-13-4-5-17-16(11-22-23-21)18(7-9-19(13,17)2)20(3)8-6-15(25)10-14(20)12-24/h12,14-18,25H,1,4-11H2,2-3H3/t14-,15+,16+,17?,18?,19-,20+/m1/s1.
What are the key properties of (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde?
(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde has a molecular weight of 345.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 173483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).