[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate

C26H30N2O4 — CID 69164745

IUPAC[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate
SMILESCc1nc2c3c(ccn2c1C)[C@@](O)(C1CC1)[C@H](OC(=O)C(C)(C)C)[C@@H](c1ccccc1)O3
InChIInChI=1S/C26H30N2O4/c1-15-16(2)28-14-13-19-21(23(28)27-15)31-20(17-9-7-6-8-10-17)22(26(19,30)18-11-12-18)32-24(29)25(3,4)5/h6-10,13-14,18,20,22,30H,11-12H2,1-5H3/t20-,22-,26+/m1/s1
InChIKeyZDDODVPBNHLERH-MZEQIWSPSA-N
MW434.54 g/mol
LogP4.64
Rot. Bonds3

About [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate

[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate (PubChem CID 69164745) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate
PubChem CID69164745
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate
SMILESCc1nc2c3c(ccn2c1C)[C@@](O)(C1CC1)[C@H](OC(=O)C(C)(C)C)[C@@H](c1ccccc1)O3
InChIInChI=1S/C26H30N2O4/c1-15-16(2)28-14-13-19-21(23(28)27-15)31-20(17-9-7-6-8-10-17)22(26(19,30)18-11-12-18)32-24(29)25(3,4)5/h6-10,13-14,18,20,22,30H,11-12H2,1-5H3/t20-,22-,26+/m1/s1
InChIKeyZDDODVPBNHLERH-MZEQIWSPSA-N
XLogP4.64
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24986146
(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24984632
(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24984321
(12R)-5-chloro-10-ethenyl-10-methoxy-4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24985654
(12R)-5-chloro-10-ethyl-10-methoxy-4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24985481
[10-acetyl-2,3-dimethyl-9-phenyl-7-(1,1,2,2-tetradeuterio-2-methoxyethoxy)-8,9-dihydro-7H-imidazo[1,2-h][1,7]naphthyridin-8-yl] 2,2-dimethylpropanoate
CID 87757200
(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 20825993
[(7R,8R,9R)-7-methoxy-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-yl] methyl carbonate
CID 10193995
(7S,8R,9R)-7-methoxy-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 10215154
(8R,9R)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
CID 58731364
ethane;2,3,7,7,8,8-hexamethyl-9-phenyl-9,10-dihydroimidazo[1,2-h][1,7]naphthyridine
CID 90960718
(7R,8R,9R)-2,3-dimethyl-9-phenyl-7-(trifluoromethoxy)-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 139935408

Frequently Asked Questions

What is the IUPAC name of [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate (CID 69164745) is [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate is Cc1nc2c3c(ccn2c1C)[C@@](O)(C1CC1)[C@H](OC(=O)C(C)(C)C)[C@@H](c1ccccc1)O3.
What is the InChIKey of [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate?
The InChIKey is ZDDODVPBNHLERH-MZEQIWSPSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-15-16(2)28-14-13-19-21(23(28)27-15)31-20(17-9-7-6-8-10-17)22(26(19,30)18-11-12-18)32-24(29)25(3,4)5/h6-10,13-14,18,20,22,30H,11-12H2,1-5H3/t20-,22-,26+/m1/s1.
What are the key properties of [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate?
[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate has a molecular weight of 434.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69164745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).