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

C33H32Cl2N10O4 — CID 135185550

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

4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid (PubChem CID 135185550) has the molecular formula C33H32Cl2N10O4 and a molecular weight of 703.59 g/mol. Its IUPAC name is 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid
• PubChem CID: 135185550
• Molecular Formula: C33H32Cl2N10O4
• Molecular Weight: 703.59 g/mol
• Exact Mass: 702.20
• IUPAC Name: 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2nn(C3CCN(C(=O)O)CC3)cc2NC1=O
• InChI: InChI=1S/C33H32Cl2N10O4/c1-19-3-2-4-28(43-18-37-24(15-30(43)46)23-14-21(34)5-6-27(23)45-17-29(35)39-41-45)25-13-20(7-10-36-25)31-26(38-32(19)47)16-44(40-31)22-8-11-42(12-9-22)33(48)49/h5-7,10,13-19,22,28H,2-4,8-9,11-12H2,1H3,(H,38,47)(H,48,49)/t19-,28+/m1/s1
• InChIKey: CYHLGESWHOIRAB-GDJIYFAZSA-N
• XLogP: 5.72
• TPSA: 165.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid (CID 135185550) is 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2nn(C3CCN(C(=O)O)CC3)cc2NC1=O.

What is the InChIKey of 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid?

The InChIKey is CYHLGESWHOIRAB-GDJIYFAZSA-N. The full InChI is InChI=1S/C33H32Cl2N10O4/c1-19-3-2-4-28(43-18-37-24(15-30(43)46)23-14-21(34)5-6-27(23)45-17-29(35)39-41-45)25-13-20(7-10-36-25)31-26(38-32(19)47)16-44(40-31)22-8-11-42(12-9-22)33(48)49/h5-7,10,13-19,22,28H,2-4,8-9,11-12H2,1H3,(H,38,47)(H,48,49)/t19-,28+/m1/s1.

What are the key properties of 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid?

4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid has a molecular weight of 703.59 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).