(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine

C29H25N5O2 — CID 98169026

IUPAC(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1c(c(C)nn1-c1ccccc1)[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C29H25N5O2/c1-19-24-25(21-13-15-23(35-2)16-14-21)26-27(30)33(17-20-9-5-3-6-10-20)18-31-28(26)36-29(24)34(32-19)22-11-7-4-8-12-22/h3-16,18,25,30H,17H2,1-2H3/b30-27-/t25-/m1/s1
InChIKeyMNCUBDLRZUGKDA-JGIWYWAVSA-N
MW475.55 g/mol
LogP5.20
Rot. Bonds5

About (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine

(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine (PubChem CID 98169026) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine.

Molecular Properties

Compound Name(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
PubChem CID98169026
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1c(c(C)nn1-c1ccccc1)[C@H]2c1ccc(OC)cc1
InChIInChI=1S/C29H25N5O2/c1-19-24-25(21-13-15-23(35-2)16-14-21)26-27(30)33(17-20-9-5-3-6-10-20)18-31-28(26)36-29(24)34(32-19)22-11-7-4-8-12-22/h3-16,18,25,30H,17H2,1-2H3/b30-27-/t25-/m1/s1
InChIKeyMNCUBDLRZUGKDA-JGIWYWAVSA-N
XLogP5.20
TPSA77.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine 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

(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 98176571
3-(10-imino-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-11-yl)propan-1-ol
CID 3749665
11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
CID 4993587
(16S)-4-(4-chlorophenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969351
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4545670
4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3605636
4-[(16R)-4-[(4-methoxyphenoxy)methyl]-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-16-yl]-N,N-dimethylaniline
CID 98230676
(16S)-16-(4-chlorophenyl)-4,14-dimethyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40941437
(16R)-12-(3-chlorophenyl)-16-(4-methoxyphenyl)-4,14-dimethyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41074821
4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4040285
3-(furan-2-ylmethyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 4274338
6-amino-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxamide
CID 4975439

Frequently Asked Questions

What is the IUPAC name of (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The IUPAC name of (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine (CID 98169026) is (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine.
What is the SMILES notation for (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The canonical SMILES for (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1c(c(C)nn1-c1ccccc1)[C@H]2c1ccc(OC)cc1.
What is the InChIKey of (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The InChIKey is MNCUBDLRZUGKDA-JGIWYWAVSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-19-24-25(21-13-15-23(35-2)16-14-21)26-27(30)33(17-20-9-5-3-6-10-20)18-31-28(26)36-29(24)34(32-19)22-11-7-4-8-12-22/h3-16,18,25,30H,17H2,1-2H3/b30-27-/t25-/m1/s1.
What are the key properties of (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine has a molecular weight of 475.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine is sourced from PubChem (CID 98169026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).