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

C25H28N2O5 — CID 102208528

IUPAC(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1ccc(CC23C(=O)N4CCC[C@H]4C(=O)N2CCc2cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C25H28N2O5/c1-30-18-8-6-16(7-9-18)15-25-19-14-22(32-3)21(31-2)13-17(19)10-12-27(25)23(28)20-5-4-11-26(20)24(25)29/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-,25?/m0/s1
InChIKeyBTRHWRSDUIIRDF-JINQPTGOSA-N
MW436.51 g/mol
LogP2.54
Rot. Bonds5

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

(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (PubChem CID 102208528) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione.

Molecular Properties

Compound Name(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
PubChem CID102208528
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1ccc(CC23C(=O)N4CCC[C@H]4C(=O)N2CCc2cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C25H28N2O5/c1-30-18-8-6-16(7-9-18)15-25-19-14-22(32-3)21(31-2)13-17(19)10-12-27(25)23(28)20-5-4-11-26(20)24(25)29/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-,25?/m0/s1
InChIKeyBTRHWRSDUIIRDF-JINQPTGOSA-N
XLogP2.54
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-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

(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
(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
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 143555576
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
CID 7055415
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177

Frequently Asked Questions

What is the IUPAC name of (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The IUPAC name of (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (CID 102208528) is (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-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)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The canonical SMILES for (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is COc1ccc(CC23C(=O)N4CCC[C@H]4C(=O)N2CCc2cc(OC)c(OC)cc23)cc1.
What is the InChIKey of (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The InChIKey is BTRHWRSDUIIRDF-JINQPTGOSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-18-8-6-16(7-9-18)15-25-19-14-22(32-3)21(31-2)13-17(19)10-12-27(25)23(28)20-5-4-11-26(20)24(25)29/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-,25?/m0/s1.
What are the key properties of (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione has a molecular weight of 436.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is sourced from PubChem (CID 102208528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).