(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C26H20N4O5 — CID 136773583

IUPAC(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC
InChIInChI=1S/C26H20N4O5/c1-33-19-10-7-14(11-21(19)34-2)22-17-9-8-15(31)12-20(17)35-26-23(22)25-28-24(29-30(25)13-27-26)16-5-3-4-6-18(16)32/h3-13,22,31-32H,1-2H3/t22-/m0/s1
InChIKeyVQXACPJVUONKCS-QFIPXVFZSA-N
MW468.47 g/mol
LogP4.51
Rot. Bonds4

About (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 136773583) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID136773583
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC
InChIInChI=1S/C26H20N4O5/c1-33-19-10-7-14(11-21(19)34-2)22-17-9-8-15(31)12-20(17)35-26-23(22)25-28-24(29-30(25)13-27-26)16-5-3-4-6-18(16)32/h3-13,22,31-32H,1-2H3/t22-/m0/s1
InChIKeyVQXACPJVUONKCS-QFIPXVFZSA-N
XLogP4.51
TPSA111.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Related Compounds

9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3915712
9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4600760
9-(3,4-dimethoxyphenyl)-13-(3-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4215945
2-[(2S)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]phenol
CID 136791855
(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40954823
(9R)-9,13-bis(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40999954
(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 136800465
13-[(3,4-dimethoxyphenyl)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3766657
(9R)-13-(furan-2-yl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7587280
(9R)-9-(2-methoxyphenyl)-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7641480
2-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3847589
9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 5168201

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 136773583) is (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC.
What is the InChIKey of (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is VQXACPJVUONKCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-33-19-10-7-14(11-21(19)34-2)22-17-9-8-15(31)12-20(17)35-26-23(22)25-28-24(29-30(25)13-27-26)16-5-3-4-6-18(16)32/h3-13,22,31-32H,1-2H3/t22-/m0/s1.
What are the key properties of (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 468.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 136773583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).