1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one

C28H35N3O4 — CID 127253257

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCC3=C[C@H]4CC(CN5CCCCC45)C32)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O4/c32-26-13-22(16-30(26)14-18-6-7-24-25(10-18)35-17-34-24)28(33)31-9-3-4-19-11-20-12-21(27(19)31)15-29-8-2-1-5-23(20)29/h6-7,10-11,20-23,27H,1-5,8-9,12-17H2/t20-,21?,22?,23?,27?/m0/s1
InChIKeyYCMVJAJSYJIZPC-ZIJNUJLOSA-N
MW477.61 g/mol
LogP3.19
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one (PubChem CID 127253257) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
PubChem CID127253257
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCC3=C[C@H]4CC(CN5CCCCC45)C32)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O4/c32-26-13-22(16-30(26)14-18-6-7-24-25(10-18)35-17-34-24)28(33)31-9-3-4-19-11-20-12-21(27(19)31)15-29-8-2-1-5-23(20)29/h6-7,10-11,20-23,27H,1-5,8-9,12-17H2/t20-,21?,22?,23?,27?/m0/s1
InChIKeyYCMVJAJSYJIZPC-ZIJNUJLOSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373
1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 100623340
4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 146032436
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 126417723
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one (CID 127253257) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCC3=C[C@H]4CC(CN5CCCCC45)C32)CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one?
The InChIKey is YCMVJAJSYJIZPC-ZIJNUJLOSA-N. The full InChI is InChI=1S/C28H35N3O4/c32-26-13-22(16-30(26)14-18-6-7-24-25(10-18)35-17-34-24)28(33)31-9-3-4-19-11-20-12-21(27(19)31)15-29-8-2-1-5-23(20)29/h6-7,10-11,20-23,27H,1-5,8-9,12-17H2/t20-,21?,22?,23?,27?/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one has a molecular weight of 477.61 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 127253257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).