5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

C37H35Cl2N7O5 — CID 177215241

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177215241) has the molecular formula C37H35Cl2N7O5 and a molecular weight of 728.64 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177215241
• Molecular Formula: C37H35Cl2N7O5
• Molecular Weight: 728.64 g/mol
• Exact Mass: 727.21
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N1CC3(CNC(=O)CO3)C1)CC2
• InChI: InChI=1S/C37H35Cl2N7O5/c1-19-13-27-30(35(48)45(3)36(49)44(27)2)33(41-19)42-24-10-6-8-22(32(24)39)21-7-5-9-23(31(21)38)25-14-20-11-12-26(29(20)34(43-25)50-4)46-17-37(18-46)16-40-28(47)15-51-37/h5-10,13-14,26H,11-12,15-18H2,1-4H3,(H,40,47)(H,41,42)
• InChIKey: WOBLJDFKYBIWDS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177215241) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N1CC3(CNC(=O)CO3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is WOBLJDFKYBIWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N7O5/c1-19-13-27-30(35(48)45(3)36(49)44(27)2)33(41-19)42-24-10-6-8-22(32(24)39)21-7-5-9-23(31(21)38)25-14-20-11-12-26(29(20)34(43-25)50-4)46-17-37(18-46)16-40-28(47)15-51-37/h5-10,13-14,26H,11-12,15-18H2,1-4H3,(H,40,47)(H,41,42).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 728.64 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).