2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol

C29H41NO2 — CID 10478136

IUPAC2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)[C@H]3C=N[C@H]1[C@]2(CCCOCc1ccccc1)[C@@H]1CCCC1=CC3
InChIInChI=1S/C29H41NO2/c1-27(2,31)25-15-17-28(3)23-14-13-22-11-7-12-24(22)29(28,26(25)30-19-23)16-8-18-32-20-21-9-5-4-6-10-21/h4-6,9-10,13,19,23-26,31H,7-8,11-12,14-18,20H2,1-3H3/t23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyWXGBTACFYZJGAE-PIQYHTJOSA-N
MW435.65 g/mol
LogP6.36
Rot. Bonds7

About 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol

2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol (PubChem CID 10478136) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol
PubChem CID10478136
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)[C@H]3C=N[C@H]1[C@]2(CCCOCc1ccccc1)[C@@H]1CCCC1=CC3
InChIInChI=1S/C29H41NO2/c1-27(2,31)25-15-17-28(3)23-14-13-22-11-7-12-24(22)29(28,26(25)30-19-23)16-8-18-32-20-21-9-5-4-6-10-21/h4-6,9-10,13,19,23-26,31H,7-8,11-12,14-18,20H2,1-3H3/t23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyWXGBTACFYZJGAE-PIQYHTJOSA-N
XLogP6.36
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
CID 11269593
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
CID 10816674
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol?
The IUPAC name of 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol (CID 10478136) is 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol is CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]3C=N[C@H]1[C@]2(CCCOCc1ccccc1)[C@@H]1CCCC1=CC3.
What is the InChIKey of 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol?
The InChIKey is WXGBTACFYZJGAE-PIQYHTJOSA-N. The full InChI is InChI=1S/C29H41NO2/c1-27(2,31)25-15-17-28(3)23-14-13-22-11-7-12-24(22)29(28,26(25)30-19-23)16-8-18-32-20-21-9-5-4-6-10-21/h4-6,9-10,13,19,23-26,31H,7-8,11-12,14-18,20H2,1-3H3/t23-,24-,25+,26-,28+,29+/m1/s1.
What are the key properties of 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol?
2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol has a molecular weight of 435.65 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol is sourced from PubChem (CID 10478136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).