4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile

C31H31Cl2N5O4 — CID 72694977

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile (PubChem CID 72694977) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile
• PubChem CID: 72694977
• Molecular Formula: C31H31Cl2N5O4
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.18
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(Oc4coc(CN5CC6(CCN(C)CC6)C5)c4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C31H31Cl2N5O4/c1-37-6-4-31(5-7-37)17-38(18-31)15-20-8-21(16-41-20)42-29-11-25-22(9-28(29)40-3)30(19(13-34)14-35-25)36-26-12-27(39-2)24(33)10-23(26)32/h8-12,14,16H,4-7,15,17-18H2,1-3H3,(H,35,36)
• InChIKey: IDGDRVRPPJNLJT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile (CID 72694977) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(Oc4coc(CN5CC6(CCN(C)CC6)C5)c4)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile?

The InChIKey is IDGDRVRPPJNLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-37-6-4-31(5-7-37)17-38(18-31)15-20-8-21(16-41-20)42-29-11-25-22(9-28(29)40-3)30(19(13-34)14-35-25)36-26-12-27(39-2)24(33)10-23(26)32/h8-12,14,16H,4-7,15,17-18H2,1-3H3,(H,35,36).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile has a molecular weight of 608.53 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]furan-3-yl]oxyquinoline-3-carbonitrile is sourced from PubChem (CID 72694977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).