(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H25Cl2N7O3 — CID 164941781

IUPAC(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C29H25Cl2N7O3/c1-16-4-3-5-19(22-10-17(8-9-32-22)28-23(34-29(16)40)13-33-37(28)2)21-15-41-26(12-25(21)39)20-11-18(30)6-7-24(20)38-14-27(31)35-36-38/h6-16,19H,3-5H2,1-2H3,(H,34,40)/t16-,19-/m1/s1/i2D3
InChIKeyITOFMQVQLFPQHC-PSUHBZLBSA-N
MW593.49 g/mol
LogP5.88
Rot. Bonds4

About (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 164941781) has the molecular formula C29H25Cl2N7O3 and a molecular weight of 593.49 g/mol. Its IUPAC name is (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID164941781
Molecular FormulaC29H25Cl2N7O3
Molecular Weight593.49 g/mol
Exact Mass592.16
IUPAC Name(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C29H25Cl2N7O3/c1-16-4-3-5-19(22-10-17(8-9-32-22)28-23(34-29(16)40)13-33-37(28)2)21-15-41-26(12-25(21)39)20-11-18(30)6-7-24(20)38-14-27(31)35-36-38/h6-16,19H,3-5H2,1-2H3,(H,34,40)/t16-,19-/m1/s1/i2D3
InChIKeyITOFMQVQLFPQHC-PSUHBZLBSA-N
XLogP5.88
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one 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 (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 164941781) is (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is [2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.
What is the InChIKey of (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is ITOFMQVQLFPQHC-PSUHBZLBSA-N. The full InChI is InChI=1S/C29H25Cl2N7O3/c1-16-4-3-5-19(22-10-17(8-9-32-22)28-23(34-29(16)40)13-33-37(28)2)21-15-41-26(12-25(21)39)20-11-18(30)6-7-24(20)38-14-27(31)35-36-38/h6-16,19H,3-5H2,1-2H3,(H,34,40)/t16-,19-/m1/s1/i2D3.
What are the key properties of (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 593.49 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 164941781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).