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

C24H26N4O3 — CID 11101828

IUPAC(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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(CCN(C)C)C(=O)N23)cc1
InChIInChI=1S/C24H26N4O3/c1-26(2)12-13-27-23(29)20-14-18-17-6-4-5-7-19(17)25-21(18)22(28(20)24(27)30)15-8-10-16(31-3)11-9-15/h4-11,20,22,25H,12-14H2,1-3H3/t20-,22+/m1/s1
InChIKeyPVVSOXWWGOZRSJ-IRLDBZIGSA-N
MW418.50 g/mol
LogP3.02
Rot. Bonds5

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

(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 11101828) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID11101828
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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(CCN(C)C)C(=O)N23)cc1
InChIInChI=1S/C24H26N4O3/c1-26(2)12-13-27-23(29)20-14-18-17-6-4-5-7-19(17)25-21(18)22(28(20)24(27)30)15-8-10-16(31-3)11-9-15/h4-11,20,22,25H,12-14H2,1-3H3/t20-,22+/m1/s1
InChIKeyPVVSOXWWGOZRSJ-IRLDBZIGSA-N
XLogP3.02
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.02
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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 11101828) is (10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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(CCN(C)C)C(=O)N23)cc1.
What is the InChIKey of (10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is PVVSOXWWGOZRSJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-26(2)12-13-27-23(29)20-14-18-17-6-4-5-7-19(17)25-21(18)22(28(20)24(27)30)15-8-10-16(31-3)11-9-15/h4-11,20,22,25H,12-14H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of (10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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 418.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-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 11101828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).