(9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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

C31H27Cl3N8O2 — CID 167169882

About (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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 167169882) has the molecular formula C31H27Cl3N8O2 and a molecular weight of 649.97 g/mol. Its IUPAC name is (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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: 167169882
• Molecular Formula: C31H27Cl3N8O2
• Molecular Weight: 649.97 g/mol
• Exact Mass: 648.13
• IUPAC Name: (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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](n2cc(Cl)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O
• InChI: InChI=1S/C31H27Cl3N8O2/c1-17-3-2-4-27(24-11-18(9-10-35-24)30-25(37-31(17)44)14-36-42(30)20-6-7-20)40-15-23(33)21(13-29(40)43)22-12-19(32)5-8-26(22)41-16-28(34)38-39-41/h5,8-17,20,27H,2-4,6-7H2,1H3,(H,37,44)/t17-,27+/m1/s1
• InChIKey: GIOTWNJXZDOJRO-CRYYWNKWSA-N
• XLogP: 7.00
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.97
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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 167169882) is (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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](n2cc(Cl)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O.

What is the InChIKey of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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 GIOTWNJXZDOJRO-CRYYWNKWSA-N. The full InChI is InChI=1S/C31H27Cl3N8O2/c1-17-3-2-4-27(24-11-18(9-10-35-24)30-25(37-31(17)44)14-36-42(30)20-6-7-20)40-15-23(33)21(13-29(40)43)22-12-19(32)5-8-26(22)41-16-28(34)38-39-41/h5,8-17,20,27H,2-4,6-7H2,1H3,(H,37,44)/t17-,27+/m1/s1.

What are the key properties of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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 649.97 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-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 167169882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).