1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone

C26H29NO4 — CID 3047537

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C26H29NO4/c1-29-19-7-5-17-12-22-20-4-2-3-9-26(20,21(17)14-19)10-11-27(22)15-23(28)18-6-8-24-25(13-18)31-16-30-24/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3/t20-,22-,26+/m0/s1
InChIKeyYHJGLCFFKWWQME-WDZJFXIESA-N
MW419.52 g/mol
LogP4.37
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone (PubChem CID 3047537) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone
PubChem CID3047537
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C26H29NO4/c1-29-19-7-5-17-12-22-20-4-2-3-9-26(20,21(17)14-19)10-11-27(22)15-23(28)18-6-8-24-25(13-18)31-16-30-24/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3/t20-,22-,26+/m0/s1
InChIKeyYHJGLCFFKWWQME-WDZJFXIESA-N
XLogP4.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 6916668
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone
CID 5486120
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone;hydrochloride
CID 5486119
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22525245
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
(1R,9R,10R)-17-(furan-2-ylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 154274315
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,9R,10R)-17-[2-(1,3-benzodioxol-5-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 23307183
(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone (CID 3047537) is 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone is COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone?
The InChIKey is YHJGLCFFKWWQME-WDZJFXIESA-N. The full InChI is InChI=1S/C26H29NO4/c1-29-19-7-5-17-12-22-20-4-2-3-9-26(20,21(17)14-19)10-11-27(22)15-23(28)18-6-8-24-25(13-18)31-16-30-24/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3/t20-,22-,26+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 4.37, 4 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-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone is sourced from PubChem (CID 3047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).