(1S,9R,10S)-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),3,5,14-tetraen-12-one

C27H24N2O6 — CID 139221153

IUPAC(1S,9R,10S)-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),3,5,14-tetraen-12-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C2=NNC(=O)C2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,31H,1-3H3,(H,29,30)/t21?,22-,26+,27+/m1/s1
InChIKeyKGSJGPMQGIVCFS-HCTGUYPYSA-N
MW472.50 g/mol
LogP3.09
Rot. Bonds5

About (1S,9R,10S)-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),3,5,14-tetraen-12-one

(1S,9R,10S)-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),3,5,14-tetraen-12-one (PubChem CID 139221153) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (1S,9R,10S)-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),3,5,14-tetraen-12-one.

Molecular Properties

Compound Name(1S,9R,10S)-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),3,5,14-tetraen-12-one
PubChem CID139221153
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name(1S,9R,10S)-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),3,5,14-tetraen-12-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C2=NNC(=O)C2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,31H,1-3H3,(H,29,30)/t21?,22-,26+,27+/m1/s1
InChIKeyKGSJGPMQGIVCFS-HCTGUYPYSA-N
XLogP3.09
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10S)-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),3,5,14-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-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),3,5,14-tetraen-12-one?
The IUPAC name of (1S,9R,10S)-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),3,5,14-tetraen-12-one (CID 139221153) is (1S,9R,10S)-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),3,5,14-tetraen-12-one.
What is the SMILES notation for (1S,9R,10S)-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),3,5,14-tetraen-12-one?
The canonical SMILES for (1S,9R,10S)-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),3,5,14-tetraen-12-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C2=NNC(=O)C2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,9R,10S)-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),3,5,14-tetraen-12-one?
The InChIKey is KGSJGPMQGIVCFS-HCTGUYPYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,31H,1-3H3,(H,29,30)/t21?,22-,26+,27+/m1/s1.
What are the key properties of (1S,9R,10S)-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),3,5,14-tetraen-12-one?
(1S,9R,10S)-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),3,5,14-tetraen-12-one has a molecular weight of 472.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-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),3,5,14-tetraen-12-one is sourced from PubChem (CID 139221153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).