1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol

C26H40N2O3 — CID 4000512

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
SMILESCOc1ccc(C(CNCC(O)COCC2=CCC3CC2C3(C)C)N2CCCC2)cc1
InChIInChI=1S/C26H40N2O3/c1-26(2)21-9-6-20(24(26)14-21)17-31-18-22(29)15-27-16-25(28-12-4-5-13-28)19-7-10-23(30-3)11-8-19/h6-8,10-11,21-22,24-25,27,29H,4-5,9,12-18H2,1-3H3
InChIKeyZSFOPVGFBCFPKH-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.79
Rot. Bonds11

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol (PubChem CID 4000512) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
PubChem CID4000512
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
SMILESCOc1ccc(C(CNCC(O)COCC2=CCC3CC2C3(C)C)N2CCCC2)cc1
InChIInChI=1S/C26H40N2O3/c1-26(2)21-9-6-20(24(26)14-21)17-31-18-22(29)15-27-16-25(28-12-4-5-13-28)19-7-10-23(30-3)11-8-19/h6-8,10-11,21-22,24-25,27,29H,4-5,9,12-18H2,1-3H3
InChIKeyZSFOPVGFBCFPKH-UHFFFAOYSA-N
XLogP3.79
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 7809926
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 2101305
(2R)-1-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 51969205
(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11924095
cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122099543
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile
CID 30741074
(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
(2R)-1-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 129421443

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol (CID 4000512) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol is COc1ccc(C(CNCC(O)COCC2=CCC3CC2C3(C)C)N2CCCC2)cc1.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?
The InChIKey is ZSFOPVGFBCFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-26(2)21-9-6-20(24(26)14-21)17-31-18-22(29)15-27-16-25(28-12-4-5-13-28)19-7-10-23(30-3)11-8-19/h6-8,10-11,21-22,24-25,27,29H,4-5,9,12-18H2,1-3H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol has a molecular weight of 428.62 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol is sourced from PubChem (CID 4000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).