(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
C31H31ClN8O2 — CID 118285621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O
InChIInChI=1S/C31H31ClN8O2/c1-19-3-2-4-28(25-15-21(9-11-33-25)30-26(36-31(19)42)18-35-40(30)23-6-7-23)38-13-10-20(16-29(38)41)24-17-22(32)5-8-27(24)39-14-12-34-37-39/h5,8-9,11-12,14-19,23,28H,2-4,6-7,10,13H2,1H3,(H,36,42)/t19-,28+/m1/s1
InChIKeyZFCDQIAPQONDSS-GDJIYFAZSA-N
MW583.10 g/mol
LogP5.63
Rot. Bonds4
About (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118285621) has the molecular formula C31H31ClN8O2 and a molecular weight of 583.10 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one |
|---|---|
| PubChem CID | 118285621 |
| Molecular Formula | C31H31ClN8O2 |
| Molecular Weight | 583.10 g/mol |
| Exact Mass | 582.23 |
| IUPAC Name | (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one |
| SMILES | C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O |
| InChI | InChI=1S/C31H31ClN8O2/c1-19-3-2-4-28(25-15-21(9-11-33-25)30-26(36-31(19)42)18-35-40(30)23-6-7-23)38-13-10-20(16-29(38)41)24-17-22(32)5-8-27(24)39-14-12-34-37-39/h5,8-9,11-12,14-19,23,28H,2-4,6-7,10,13H2,1H3,(H,36,42)/t19-,28+/m1/s1 |
| InChIKey | ZFCDQIAPQONDSS-GDJIYFAZSA-N |
| XLogP | 5.63 |
| TPSA | 110.83 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 583.10 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118285621) is (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is ZFCDQIAPQONDSS-GDJIYFAZSA-N. The full InChI is InChI=1S/C31H31ClN8O2/c1-19-3-2-4-28(25-15-21(9-11-33-25)30-26(36-31(19)42)18-35-40(30)23-6-7-23)38-13-10-20(16-29(38)41)24-17-22(32)5-8-27(24)39-14-12-34-37-39/h5,8-9,11-12,14-19,23,28H,2-4,6-7,10,13H2,1H3,(H,36,42)/t19-,28+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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 583.10 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-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 118285621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118285621 — identifiers, structure, computed properties (public domain)
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