(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one

C26H27N5O5 — CID 136892965

IUPAC(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
SMILESCOc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)c(OC)c2c1OCO2
InChIInChI=1S/C26H27N5O5/c1-26(2,3)31-24-16(12-27-31)18(15-11-17(33-4)21-22(20(15)34-5)36-13-35-21)19-23(28-24)29-25(32)30(19)14-9-7-6-8-10-14/h6-12,18-19H,13H2,1-5H3,(H,28,29,32)/t18-,19-/m0/s1
InChIKeyIJCFBPGPJOLKPS-OALUTQOASA-N
MW489.53 g/mol
LogP4.16
Rot. Bonds4

About (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one

(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one (PubChem CID 136892965) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one.

Molecular Properties

Compound Name(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
PubChem CID136892965
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
SMILESCOc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)c(OC)c2c1OCO2
InChIInChI=1S/C26H27N5O5/c1-26(2,3)31-24-16(12-27-31)18(15-11-17(33-4)21-22(20(15)34-5)36-13-35-21)19-23(28-24)29-25(32)30(19)14-9-7-6-8-10-14/h6-12,18-19H,13H2,1-5H3,(H,28,29,32)/t18-,19-/m0/s1
InChIKeyIJCFBPGPJOLKPS-OALUTQOASA-N
XLogP4.16
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
The IUPAC name of (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one (CID 136892965) is (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one.
What is the SMILES notation for (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
The canonical SMILES for (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one is COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)c(OC)c2c1OCO2.
What is the InChIKey of (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
The InChIKey is IJCFBPGPJOLKPS-OALUTQOASA-N. The full InChI is InChI=1S/C26H27N5O5/c1-26(2,3)31-24-16(12-27-31)18(15-11-17(33-4)21-22(20(15)34-5)36-13-35-21)19-23(28-24)29-25(32)30(19)14-9-7-6-8-10-14/h6-12,18-19H,13H2,1-5H3,(H,28,29,32)/t18-,19-/m0/s1.
What are the key properties of (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
(8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one has a molecular weight of 489.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-4-tert-butyl-8-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one is sourced from PubChem (CID 136892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).