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

C30H35NO10 — CID 6916668

IUPAC1-(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
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H29NO4.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,26-;1-,2-/m01/s1
InChIKeyZZKIJRYYULBAIP-LJLZOCBUSA-N
MW569.61 g/mol
LogP2.24
Rot. Bonds7

About 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

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 (PubChem CID 6916668) has the molecular formula C30H35NO10 and a molecular weight of 569.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID6916668
Molecular FormulaC30H35NO10
Molecular Weight569.61 g/mol
Exact Mass569.23
IUPAC Name1-(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
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H29NO4.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,26-;1-,2-/m01/s1
InChIKeyZZKIJRYYULBAIP-LJLZOCBUSA-N
XLogP2.24
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486123
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
2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid
CID 118388842
(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
(2R,3S)-2,3-dihydroxybutanedioic acid;(1S,9S,10S)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6604125
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC(=O)c1ccc2c(c1)OCO2)CC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ZZKIJRYYULBAIP-LJLZOCBUSA-N. The full InChI is InChI=1S/C26H29NO4.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,26-;1-,2-/m01/s1.
What are the key properties of 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?
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 has a molecular weight of 569.61 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).