(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

C35H30N2O6 — CID 146482955

IUPAC(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(Cc4ccccc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C35H30N2O6/c1-40-24-16-14-23(15-17-24)35-30(22-12-8-5-9-13-22)29-32(36-28(37-33(29)38)18-21-10-6-4-7-11-21)34(35,39)31-26(42-3)19-25(41-2)20-27(31)43-35/h4-17,19-20,30,39H,18H2,1-3H3,(H,36,37,38)/t30-,34+,35+/m1/s1
InChIKeyRXGPPNCIBDCASW-DCCHFUKUSA-N
MW574.63 g/mol
LogP5.06
Rot. Bonds7

About (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (PubChem CID 146482955) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
PubChem CID146482955
Molecular FormulaC35H30N2O6
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Name(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(Cc4ccccc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C35H30N2O6/c1-40-24-16-14-23(15-17-24)35-30(22-12-8-5-9-13-22)29-32(36-28(37-33(29)38)18-21-10-6-4-7-11-21)34(35,39)31-26(42-3)19-25(41-2)20-27(31)43-35/h4-17,19-20,30,39H,18H2,1-3H3,(H,36,37,38)/t30-,34+,35+/m1/s1
InChIKeyRXGPPNCIBDCASW-DCCHFUKUSA-N
XLogP5.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one with MolForge

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Related Compounds

1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627116
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-5-methyl-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482961
(2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
CID 146520777
(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol
CID 146482943
(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
CID 152860426
(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 129137015
(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
CID 162246087
(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
CID 101133815
(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146521060
(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146521247
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (CID 146482955) is (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(Cc4ccccc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The InChIKey is RXGPPNCIBDCASW-DCCHFUKUSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-40-24-16-14-23(15-17-24)35-30(22-12-8-5-9-13-22)29-32(36-28(37-33(29)38)18-21-10-6-4-7-11-21)34(35,39)31-26(42-3)19-25(41-2)20-27(31)43-35/h4-17,19-20,30,39H,18H2,1-3H3,(H,36,37,38)/t30-,34+,35+/m1/s1.
What are the key properties of (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one has a molecular weight of 574.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is sourced from PubChem (CID 146482955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).