5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one

C37H37Cl2N7O3 — CID 177215707

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one (PubChem CID 177215707) has the molecular formula C37H37Cl2N7O3 and a molecular weight of 698.66 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one
• PubChem CID: 177215707
• Molecular Formula: C37H37Cl2N7O3
• Molecular Weight: 698.66 g/mol
• Exact Mass: 697.23
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CCC2.O=C1CCCC2(CCNC2)N1
• InChI: InChI=1S/C29H23Cl2N5O2.C8H14N2O/c1-36-29(37)24-17(15-33-36)12-13-32-27(24)34-22-11-5-9-20(26(22)31)19-8-4-10-21(25(19)30)23-14-16-6-3-7-18(16)28(35-23)38-2;11-7-2-1-3-8(10-7)4-5-9-6-8/h4-5,8-15H,3,6-7H2,1-2H3,(H,32,34);9H,1-6H2,(H,10,11)
• InChIKey: FIYAIKXCQIDXDH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.66
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one (CID 177215707) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CCC2.O=C1CCCC2(CCNC2)N1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one?

The InChIKey is FIYAIKXCQIDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O2.C8H14N2O/c1-36-29(37)24-17(15-33-36)12-13-32-27(24)34-22-11-5-9-20(26(22)31)19-8-4-10-21(25(19)30)23-14-16-6-3-7-18(16)28(35-23)38-2;11-7-2-1-3-8(10-7)4-5-9-6-8/h4-5,8-15H,3,6-7H2,1-2H3,(H,32,34);9H,1-6H2,(H,10,11).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 698.66 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 177215707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).