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

C28H25Cl2N9O2 — CID 118277128

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-24(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-23(19)39-14-25(30)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)/t16-,24+/m1/s1
InChIKeyYNUKLSCTRKQAIX-GYCJOSAFSA-N
MW590.48 g/mol
LogP4.94
Rot. Bonds3

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

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277128) has the molecular formula C28H25Cl2N9O2 and a molecular weight of 590.48 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277128
Molecular FormulaC28H25Cl2N9O2
Molecular Weight590.48 g/mol
Exact Mass589.15
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-24(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-23(19)39-14-25(30)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)/t16-,24+/m1/s1
InChIKeyYNUKLSCTRKQAIX-GYCJOSAFSA-N
XLogP4.94
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277128) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is YNUKLSCTRKQAIX-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-24(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-23(19)39-14-25(30)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)/t16-,24+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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 590.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-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 118277128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).