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

C24H25N3O3 — CID 2245963

IUPAC(10S,15R)-13-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3OC)N2C1=O
InChIInChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,19,22,25H,3-4,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyWXPNFNGBKKWDPD-KNQAVFIVSA-N
MW403.48 g/mol
LogP4.25
Rot. Bonds5

About (10S,15R)-13-butyl-10-(2-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-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 2245963) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (10S,15R)-13-butyl-10-(2-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-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID2245963
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(10S,15R)-13-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3OC)N2C1=O
InChIInChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,19,22,25H,3-4,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyWXPNFNGBKKWDPD-KNQAVFIVSA-N
XLogP4.25
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10S,15R)-13-butyl-10-(2-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-butyl-10-(2-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-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 2245963) is (10S,15R)-13-butyl-10-(2-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-butyl-10-(2-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-butyl-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3OC)N2C1=O.
What is the InChIKey of (10S,15R)-13-butyl-10-(2-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 WXPNFNGBKKWDPD-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)19-14-17-15-9-5-7-11-18(15)25-21(17)22(27(19)24(26)29)16-10-6-8-12-20(16)30-2/h5-12,19,22,25H,3-4,13-14H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of (10S,15R)-13-butyl-10-(2-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-butyl-10-(2-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 403.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-13-butyl-10-(2-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 2245963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).