(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C26H22N4O3 — CID 11812199

IUPAC(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1
InChIInChI=1S/C26H22N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)28-23)13-22-25(31)29(26(32)30(22)24)15-16-5-4-12-27-14-16/h2-12,14,22,24,28H,13,15H2,1H3/t22-,24+/m1/s1
InChIKeyDOSPQSGKPITNAV-VWNXMTODSA-N
MW438.49 g/mol
LogP4.05
Rot. Bonds4

About (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 11812199) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID11812199
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1
InChIInChI=1S/C26H22N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)28-23)13-22-25(31)29(26(32)30(22)24)15-16-5-4-12-27-14-16/h2-12,14,22,24,28H,13,15H2,1H3/t22-,24+/m1/s1
InChIKeyDOSPQSGKPITNAV-VWNXMTODSA-N
XLogP4.05
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 11812199) is (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1.
What is the InChIKey of (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is DOSPQSGKPITNAV-VWNXMTODSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-33-18-10-8-17(9-11-18)24-23-20(19-6-2-3-7-21(19)28-23)13-22-25(31)29(26(32)30(22)24)15-16-5-4-12-27-14-16/h2-12,14,22,24,28H,13,15H2,1H3/t22-,24+/m1/s1.
What are the key properties of (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 438.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 11812199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).