(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde

C31H42N2O — CID 162873781

IUPAC(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H42N2O/c1-19-12-26-20(2)8-11-28-30(27(26)13-19)31(28,29(32)18-34)24-10-9-22-14-21(15-23(22)16-24)17-33-25-6-4-3-5-7-25/h3-7,9-10,18-19,21-24,26-30,33H,2,8,11-17,32H2,1H3/t19-,21+,22+,23-,24+,26+,27+,28+,29+,30-,31+/m0/s1
InChIKeyDVZONIULOLVFTB-UBGYOMGMSA-N
MW458.69 g/mol
LogP6.09
Rot. Bonds6

About (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde

(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde (PubChem CID 162873781) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
PubChem CID162873781
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H42N2O/c1-19-12-26-20(2)8-11-28-30(27(26)13-19)31(28,29(32)18-34)24-10-9-22-14-21(15-23(22)16-24)17-33-25-6-4-3-5-7-25/h3-7,9-10,18-19,21-24,26-30,33H,2,8,11-17,32H2,1H3/t19-,21+,22+,23-,24+,26+,27+,28+,29+,30-,31+/m0/s1
InChIKeyDVZONIULOLVFTB-UBGYOMGMSA-N
XLogP6.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde with MolForge

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Related Compounds

2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
CID 162834707
2-amino-2-[6-methyl-1-[2-[3-(methylaminomethyl)cyclopentyl]ethyl]-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
CID 162837488
(2R)-2-[(1S,1aR,4aS,6R,7aR,7bS)-6-cyclopentyl-1-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
CID 162881357
(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 162835435
(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 163097985
N-[[4-(anilinomethyl)cyclohexyl]methyl]aniline;ethane;methanol
CID 143136691
N-[4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939085
3-(anilinomethyl)cyclopentane-1-carboxylic acid
CID 105474187
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]aniline
CID 93281000
N-[[(4Z)-cyclooct-4-en-1-yl]methyl]aniline
CID 66837373
N-[4-[(4-thiophen-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde?
The IUPAC name of (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde (CID 162873781) is (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde.
What is the SMILES notation for (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde?
The canonical SMILES for (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde is C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1.
What is the InChIKey of (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde?
The InChIKey is DVZONIULOLVFTB-UBGYOMGMSA-N. The full InChI is InChI=1S/C31H42N2O/c1-19-12-26-20(2)8-11-28-30(27(26)13-19)31(28,29(32)18-34)24-10-9-22-14-21(15-23(22)16-24)17-33-25-6-4-3-5-7-25/h3-7,9-10,18-19,21-24,26-30,33H,2,8,11-17,32H2,1H3/t19-,21+,22+,23-,24+,26+,27+,28+,29+,30-,31+/m0/s1.
What are the key properties of (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde?
(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde has a molecular weight of 458.69 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde is sourced from PubChem (CID 162873781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).