(9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C36H45ClN8O3Si — CID 140775208

About (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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 140775208) has the molecular formula C36H45ClN8O3Si and a molecular weight of 701.35 g/mol. Its IUPAC name is (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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: 140775208
• Molecular Formula: C36H45ClN8O3Si
• Molecular Weight: 701.35 g/mol
• Exact Mass: 700.31
• IUPAC Name: (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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]1CCCC(N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CCO[Si](C)(C)C(C)(C)C)NC1=O
• InChI: InChI=1S/C36H45ClN8O3Si/c1-24-8-7-9-32(43-16-13-25(21-33(43)46)28-22-27(37)10-11-31(28)44-17-15-39-42-44)29-20-26(12-14-38-29)34-30(41-35(24)47)23-40-45(34)18-19-48-49(5,6)36(2,3)4/h10-12,14-15,17,20-24,32H,7-9,13,16,18-19H2,1-6H3,(H,41,47)/t24-,32?/m1/s1
• InChIKey: IWUCEGMKBGZGQJ-IFIVVKAWSA-N
• XLogP: 7.32
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.35
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 140775208) is (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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]1CCCC(N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CCO[Si](C)(C)C(C)(C)C)NC1=O.

What is the InChIKey of (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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 IWUCEGMKBGZGQJ-IFIVVKAWSA-N. The full InChI is InChI=1S/C36H45ClN8O3Si/c1-24-8-7-9-32(43-16-13-25(21-33(43)46)28-22-27(37)10-11-31(28)44-17-15-39-42-44)29-20-26(12-14-38-29)34-30(41-35(24)47)23-40-45(34)18-19-48-49(5,6)36(2,3)4/h10-12,14-15,17,20-24,32H,7-9,13,16,18-19H2,1-6H3,(H,41,47)/t24-,32?/m1/s1.

What are the key properties of (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

(9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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 701.35 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-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 140775208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).