(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C25H27N3O6 — CID 6641048

IUPAC(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=CC(=O)[C@@H]2C[C@@H]3C(=CCn4c(=O)n(C)c(=O)n43)[C@H](c3ccccc3OCCO)[C@]2(C)C1=O
InChIInChI=1S/C25H27N3O6/c1-14-12-19(30)17-13-18-15(8-9-27-23(32)26(3)24(33)28(18)27)21(25(17,2)22(14)31)16-6-4-5-7-20(16)34-11-10-29/h4-8,12,17-18,21,29H,9-11,13H2,1-3H3/t17-,18+,21+,25+/m0/s1
InChIKeyKBWAYDQIKRTLMW-FAYLVHGNSA-N
MW465.51 g/mol
LogP1.11
Rot. Bonds4

About (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641048) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641048
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=CC(=O)[C@@H]2C[C@@H]3C(=CCn4c(=O)n(C)c(=O)n43)[C@H](c3ccccc3OCCO)[C@]2(C)C1=O
InChIInChI=1S/C25H27N3O6/c1-14-12-19(30)17-13-18-15(8-9-27-23(32)26(3)24(33)28(18)27)21(25(17,2)22(14)31)16-6-4-5-7-20(16)34-11-10-29/h4-8,12,17-18,21,29H,9-11,13H2,1-3H3/t17-,18+,21+,25+/m0/s1
InChIKeyKBWAYDQIKRTLMW-FAYLVHGNSA-N
XLogP1.11
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(2R,3S,8R,10R)-2-(2-hydroxy-6-methoxyphenyl)-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640988
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640775
(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666517
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641768
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641105
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640776
(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641189
(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-methylphenyl)-3,5-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640978
(2S,3S,8R,10R)-2-(3-ethoxy-4-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641255
(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641243
(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641123
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641204

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641048) is (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=CC(=O)[C@@H]2C[C@@H]3C(=CCn4c(=O)n(C)c(=O)n43)[C@H](c3ccccc3OCCO)[C@]2(C)C1=O.
What is the InChIKey of (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is KBWAYDQIKRTLMW-FAYLVHGNSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-14-12-19(30)17-13-18-15(8-9-27-23(32)26(3)24(33)28(18)27)21(25(17,2)22(14)31)16-6-4-5-7-20(16)34-11-10-29/h4-8,12,17-18,21,29H,9-11,13H2,1-3H3/t17-,18+,21+,25+/m0/s1.
What are the key properties of (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 465.51 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8R,10R)-2-[2-(2-hydroxyethoxy)phenyl]-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).