1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid

C36H35ClN6O4 — CID 177214518

About 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid

1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid (PubChem CID 177214518) has the molecular formula C36H35ClN6O4 and a molecular weight of 651.17 g/mol. Its IUPAC name is 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid
• PubChem CID: 177214518
• Molecular Formula: C36H35ClN6O4
• Molecular Weight: 651.17 g/mol
• Exact Mass: 650.24
• IUPAC Name: 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1[C@@H](N1CCC(C(=O)O)CC1)CC2
• InChI: InChI=1S/C36H35ClN6O4/c1-20-24(6-5-9-27(20)40-33-31-23(12-15-38-33)19-39-42(2)35(31)44)25-7-4-8-26(32(25)37)28-18-22-10-11-29(30(22)34(41-28)47-3)43-16-13-21(14-17-43)36(45)46/h4-9,12,15,18-19,21,29H,10-11,13-14,16-17H2,1-3H3,(H,38,40)(H,45,46)/t29-/m0/s1
• InChIKey: OALLDYFQZYUCNR-LJAQVGFWSA-N
• XLogP: 6.56
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid (CID 177214518) is 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1[C@@H](N1CCC(C(=O)O)CC1)CC2.

What is the InChIKey of 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid?

The InChIKey is OALLDYFQZYUCNR-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H35ClN6O4/c1-20-24(6-5-9-27(20)40-33-31-23(12-15-38-33)19-39-42(2)35(31)44)25-7-4-8-26(32(25)37)28-18-22-10-11-29(30(22)34(41-28)47-3)43-16-13-21(14-17-43)36(45)46/h4-9,12,15,18-19,21,29H,10-11,13-14,16-17H2,1-3H3,(H,38,40)(H,45,46)/t29-/m0/s1.

What are the key properties of 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid?

1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid has a molecular weight of 651.17 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177214518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).