(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione

C23H23N7O3 — CID 165067721

IUPAC(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione
SMILESCCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c(=O)n(-c3ccccn3)c1)N2
InChIInChI=1S/C23H23N7O3/c1-3-16-9-19-27-18-8-15(11-29(23(18)32)20-6-4-5-7-24-20)13-33-12-14(2)26-22(31)17-10-25-30(16)21(17)28-19/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,27,28)/t14-/m1/s1
InChIKeyIRLFUEKAMCISIB-CQSZACIVSA-N
MW445.48 g/mol
LogP2.23
Rot. Bonds2

About (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione

(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione (PubChem CID 165067721) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione.

Molecular Properties

Compound Name(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione
PubChem CID165067721
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione
SMILESCCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c(=O)n(-c3ccccn3)c1)N2
InChIInChI=1S/C23H23N7O3/c1-3-16-9-19-27-18-8-15(11-29(23(18)32)20-6-4-5-7-24-20)13-33-12-14(2)26-22(31)17-10-25-30(16)21(17)28-19/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,27,28)/t14-/m1/s1
InChIKeyIRLFUEKAMCISIB-CQSZACIVSA-N
XLogP2.23
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione?
The IUPAC name of (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione (CID 165067721) is (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione.
What is the SMILES notation for (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione?
The canonical SMILES for (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione is CCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c(=O)n(-c3ccccn3)c1)N2.
What is the InChIKey of (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione?
The InChIKey is IRLFUEKAMCISIB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-16-9-19-27-18-8-15(11-29(23(18)32)20-6-4-5-7-24-20)13-33-12-14(2)26-22(31)17-10-25-30(16)21(17)28-19/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,27,28)/t14-/m1/s1.
What are the key properties of (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione?
(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione has a molecular weight of 445.48 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione is sourced from PubChem (CID 165067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).