5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione

C37H37ClN8O4 — CID 177215191

About 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione

5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione (PubChem CID 177215191) has the molecular formula C37H37ClN8O4 and a molecular weight of 693.21 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
• PubChem CID: 177215191
• Molecular Formula: C37H37ClN8O4
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.26
• IUPAC Name: 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCC(=O)N3)C1)CC2
• InChI: InChI=1S/C37H37ClN8O4/c1-20-22(7-6-10-25(20)40-33-31-28(18-39-43-33)44(2)36(49)45(3)35(31)48)23-8-5-9-24(32(23)38)26-17-21-11-12-27(30(21)34(41-26)50-4)46-16-15-37(19-46)14-13-29(47)42-37/h5-10,17-18,27H,11-16,19H2,1-4H3,(H,40,43)(H,42,47)/t27-,37+/m1/s1
• InChIKey: NRFBMCNCISJZSA-AYAMJOBCSA-N
• XLogP: 4.81
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione (CID 177215191) is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CC[C@@]3(CCC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The InChIKey is NRFBMCNCISJZSA-AYAMJOBCSA-N. The full InChI is InChI=1S/C37H37ClN8O4/c1-20-22(7-6-10-25(20)40-33-31-28(18-39-43-33)44(2)36(49)45(3)35(31)48)23-8-5-9-24(32(23)38)26-17-21-11-12-27(30(21)34(41-26)50-4)46-16-15-37(19-46)14-13-29(47)42-37/h5-10,17-18,27H,11-16,19H2,1-4H3,(H,40,43)(H,42,47)/t27-,37+/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione has a molecular weight of 693.21 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione is sourced from PubChem (CID 177215191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).