(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione

C25H26N2O6 — CID 102208533

IUPAC(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1cc2c(cc1OC)C1(Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N1CC2
InChIInChI=1S/C25H26N2O6/c1-30-20-11-16-7-9-27-23(28)18-4-3-8-26(18)24(29)25(27,17(16)12-21(20)31-2)13-15-5-6-19-22(10-15)33-14-32-19/h5-6,10-12,18H,3-4,7-9,13-14H2,1-2H3/t18-,25?/m0/s1
InChIKeyHGZFRCITAYDPAO-CPFIQGLUSA-N
MW450.49 g/mol
LogP2.26
Rot. Bonds4

About (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione

(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (PubChem CID 102208533) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione.

Molecular Properties

Compound Name(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
PubChem CID102208533
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1cc2c(cc1OC)C1(Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N1CC2
InChIInChI=1S/C25H26N2O6/c1-30-20-11-16-7-9-27-23(28)18-4-3-8-26(18)24(29)25(27,17(16)12-21(20)31-2)13-15-5-6-19-22(10-15)33-14-32-19/h5-6,10-12,18H,3-4,7-9,13-14H2,1-2H3/t18-,25?/m0/s1
InChIKeyHGZFRCITAYDPAO-CPFIQGLUSA-N
XLogP2.26
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione with MolForge

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Related Compounds

(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 10961182
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
CID 101134435
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 75492465
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 138026447
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719

Frequently Asked Questions

What is the IUPAC name of (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The IUPAC name of (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (CID 102208533) is (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione.
What is the SMILES notation for (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The canonical SMILES for (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is COc1cc2c(cc1OC)C1(Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N1CC2.
What is the InChIKey of (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The InChIKey is HGZFRCITAYDPAO-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-30-20-11-16-7-9-27-23(28)18-4-3-8-26(18)24(29)25(27,17(16)12-21(20)31-2)13-15-5-6-19-22(10-15)33-14-32-19/h5-6,10-12,18H,3-4,7-9,13-14H2,1-2H3/t18-,25?/m0/s1.
What are the key properties of (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione has a molecular weight of 450.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is sourced from PubChem (CID 102208533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).