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

C24H23N5O3 — CID 136892922

IUPAC(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
SMILESCC(C)(C)n1ncc2c1N=C1NC(=O)N(c3ccccc3)[C@H]1[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N5O3/c1-24(2,3)29-22-16(12-25-29)19(14-9-10-17-18(11-14)32-13-31-17)20-21(26-22)27-23(30)28(20)15-7-5-4-6-8-15/h4-12,19-20H,13H2,1-3H3,(H,26,27,30)/t19-,20+/m1/s1
InChIKeyHBHUFCORSPOXHF-UXHICEINSA-N
MW429.48 g/mol
LogP4.14
Rot. Bonds2

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

(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one (PubChem CID 136892922) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
PubChem CID136892922
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
SMILESCC(C)(C)n1ncc2c1N=C1NC(=O)N(c3ccccc3)[C@H]1[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N5O3/c1-24(2,3)29-22-16(12-25-29)19(14-9-10-17-18(11-14)32-13-31-17)20-21(26-22)27-23(30)28(20)15-7-5-4-6-8-15/h4-12,19-20H,13H2,1-3H3,(H,26,27,30)/t19-,20+/m1/s1
InChIKeyHBHUFCORSPOXHF-UXHICEINSA-N
XLogP4.14
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one (CID 136892922) is (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one is CC(C)(C)n1ncc2c1N=C1NC(=O)N(c3ccccc3)[C@H]1[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
The InChIKey is HBHUFCORSPOXHF-UXHICEINSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-24(2,3)29-22-16(12-25-29)19(14-9-10-17-18(11-14)32-13-31-17)20-21(26-22)27-23(30)28(20)15-7-5-4-6-8-15/h4-12,19-20H,13H2,1-3H3,(H,26,27,30)/t19-,20+/m1/s1.
What are the key properties of (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one?
(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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 429.48 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-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 136892922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).