1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol

C23H33N3O4 — CID 78782768

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESCC1(C)C2CC=C(COCC(O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)C1C2
InChIInChI=1S/C23H33N3O4/c1-23(2)18-8-7-17(20(23)13-18)15-30-16-19(27)14-24-9-11-25(12-10-24)21-5-3-4-6-22(21)26(28)29/h3-7,18-20,27H,8-16H2,1-2H3
InChIKeyRTFYAYZSFRYVSU-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.09
Rot. Bonds8

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 78782768) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
PubChem CID78782768
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESCC1(C)C2CC=C(COCC(O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)C1C2
InChIInChI=1S/C23H33N3O4/c1-23(2)18-8-7-17(20(23)13-18)15-30-16-19(27)14-24-9-11-25(12-10-24)21-5-3-4-6-22(21)26(28)29/h3-7,18-20,27H,8-16H2,1-2H3
InChIKeyRTFYAYZSFRYVSU-UHFFFAOYSA-N
XLogP3.09
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 32866284
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
CID 110882493
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
ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
CID 2997994
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-ol
CID 129419971
(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 99849333
(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol (CID 78782768) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol is CC1(C)C2CC=C(COCC(O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)C1C2.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is RTFYAYZSFRYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-23(2)18-8-7-17(20(23)13-18)15-30-16-19(27)14-24-9-11-25(12-10-24)21-5-3-4-6-22(21)26(28)29/h3-7,18-20,27H,8-16H2,1-2H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 415.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 78782768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).