[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone

C29H33NO2 — CID 102392045

IUPAC[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone
SMILESC=CCC(CC=C)(OCc1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)c1ccccc1)[C@@H]2C
InChIInChI=1S/C29H33NO2/c1-4-18-29(19-5-2,32-21-23-12-8-6-9-13-23)26-20-25-16-17-27(26)30(22(25)3)28(31)24-14-10-7-11-15-24/h4-17,22,25-27H,1-2,18-21H2,3H3/t22-,25-,26+,27+/m1/s1
InChIKeyJNVLPSXRNWOILN-RIPKLYFCSA-N
MW427.59 g/mol
LogP6.20
Rot. Bonds9

About [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone

[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone (PubChem CID 102392045) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone
PubChem CID102392045
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone
SMILESC=CCC(CC=C)(OCc1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)c1ccccc1)[C@@H]2C
InChIInChI=1S/C29H33NO2/c1-4-18-29(19-5-2,32-21-23-12-8-6-9-13-23)26-20-25-16-17-27(26)30(22(25)3)28(31)24-14-10-7-11-15-24/h4-17,22,25-27H,1-2,18-21H2,3H3/t22-,25-,26+,27+/m1/s1
InChIKeyJNVLPSXRNWOILN-RIPKLYFCSA-N
XLogP6.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone with MolForge

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Related Compounds

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2-methyl-2-phenylmethoxypent-4-en-1-ol
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(2S)-2-amino-2-(phenylmethoxymethyl)pent-4-en-1-ol
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benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
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dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
CID 177495909
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
benzyl carbamate;N-prop-2-enylcyclohexanamine
CID 156861851

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone?
The IUPAC name of [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone (CID 102392045) is [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone is C=CCC(CC=C)(OCc1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)c1ccccc1)[C@@H]2C.
What is the InChIKey of [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone?
The InChIKey is JNVLPSXRNWOILN-RIPKLYFCSA-N. The full InChI is InChI=1S/C29H33NO2/c1-4-18-29(19-5-2,32-21-23-12-8-6-9-13-23)26-20-25-16-17-27(26)30(22(25)3)28(31)24-14-10-7-11-15-24/h4-17,22,25-27H,1-2,18-21H2,3H3/t22-,25-,26+,27+/m1/s1.
What are the key properties of [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone?
[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone has a molecular weight of 427.59 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone is sourced from PubChem (CID 102392045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).