ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

C38H38Cl2N6O5 — CID 177214395

About ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (PubChem CID 177214395) has the molecular formula C38H38Cl2N6O5 and a molecular weight of 729.67 g/mol. Its IUPAC name is ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
• PubChem CID: 177214395
• Molecular Formula: C38H38Cl2N6O5
• Molecular Weight: 729.67 g/mol
• Exact Mass: 728.23
• IUPAC Name: ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nccc7c6c(=O)n(C)c(=O)n7C)c5Cl)c4Cl)nc(OC)c32)CC1
• InChI: InChI=1S/C38H38Cl2N6O5/c1-5-51-37(48)21-15-18-46(19-16-21)29-13-12-22-20-27(43-35(50-4)30(22)29)25-10-6-8-23(32(25)39)24-9-7-11-26(33(24)40)42-34-31-28(14-17-41-34)44(2)38(49)45(3)36(31)47/h6-11,14,17,20-21,29H,5,12-13,15-16,18-19H2,1-4H3,(H,41,42)/t29-/m1/s1
• InChIKey: QERRVJGMEKUWKO-GDLZYMKVSA-N
• XLogP: 6.68
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (CID 177214395) is ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nccc7c6c(=O)n(C)c(=O)n7C)c5Cl)c4Cl)nc(OC)c32)CC1.

What is the InChIKey of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The InChIKey is QERRVJGMEKUWKO-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H38Cl2N6O5/c1-5-51-37(48)21-15-18-46(19-16-21)29-13-12-22-20-27(43-35(50-4)30(22)29)25-10-6-8-23(32(25)39)24-9-7-11-26(33(24)40)42-34-31-28(14-17-41-34)44(2)38(49)45(3)36(31)47/h6-11,14,17,20-21,29H,5,12-13,15-16,18-19H2,1-4H3,(H,41,42)/t29-/m1/s1.

What are the key properties of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate has a molecular weight of 729.67 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 177214395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).