(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H23ClN4O4 — CID 997512

IUPAC(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H23ClN4O4/c1-33-18-8-4-15(5-9-18)25-23-24(31-27-29-14-30-32(25)27)19-13-17(28)7-11-20(19)36-26(23)16-6-10-21(34-2)22(12-16)35-3/h4-14,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1
InChIKeyQIYUTQGYMREQLX-FTJBHMTQSA-N
MW502.96 g/mol
LogP5.52
Rot. Bonds5

About (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 997512) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID997512
Molecular FormulaC27H23ClN4O4
Molecular Weight502.96 g/mol
Exact Mass502.14
IUPAC Name(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H23ClN4O4/c1-33-18-8-4-15(5-9-18)25-23-24(31-27-29-14-30-32(25)27)19-13-17(28)7-11-20(19)36-26(23)16-6-10-21(34-2)22(12-16)35-3/h4-14,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1
InChIKeyQIYUTQGYMREQLX-FTJBHMTQSA-N
XLogP5.52
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9R,11R)-4-chloro-9,11-bis(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136749090
4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3248876
4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3129502
11-(3-bromo-4-methoxyphenyl)-4-chloro-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3500867
4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4086051
(9S,11R)-4-chloro-11-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752726
(9S,11R)-4-chloro-9-(2-methoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752686
4-chloro-11-(4-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3838915
9-(5-bromo-2-methoxyphenyl)-4-chloro-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4920070
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800821
4-chloro-9-(3,4-dimethoxyphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3783659
(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752562

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 997512) is (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is QIYUTQGYMREQLX-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-33-18-8-4-15(5-9-18)25-23-24(31-27-29-14-30-32(25)27)19-13-17(28)7-11-20(19)36-26(23)16-6-10-21(34-2)22(12-16)35-3/h4-14,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1.
What are the key properties of (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 502.96 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 997512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).