(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

C31H30N2O6 — CID 169436556

IUPAC(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H]3CC2Oc2nc(=O)c(C)cn23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3/t26?,27-,28-/m1/s1
InChIKeySWDIHODJLJEUEJ-DXISBFFWSA-N
MW526.59 g/mol
LogP4.63
Rot. Bonds8

About (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (PubChem CID 169436556) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.

Molecular Properties

Compound Name(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
PubChem CID169436556
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H]3CC2Oc2nc(=O)c(C)cn23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3/t26?,27-,28-/m1/s1
InChIKeySWDIHODJLJEUEJ-DXISBFFWSA-N
XLogP4.63
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 98478716
2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 10436927
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate
CID 23240504
methyl 2-[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 101194730
(1R,9S,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 6915752
10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one
CID 4099915

Frequently Asked Questions

What is the IUPAC name of (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The IUPAC name of (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (CID 169436556) is (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.
What is the SMILES notation for (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The canonical SMILES for (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is COc1ccc(C(OC[C@H]2O[C@@H]3CC2Oc2nc(=O)c(C)cn23)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The InChIKey is SWDIHODJLJEUEJ-DXISBFFWSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3/t26?,27-,28-/m1/s1.
What are the key properties of (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one has a molecular weight of 526.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is sourced from PubChem (CID 169436556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).