5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde

C44H57N5O5S — CID 154670184

About 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde

5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde (PubChem CID 154670184) has the molecular formula C44H57N5O5S and a molecular weight of 768.04 g/mol. Its IUPAC name is 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde.

Molecular Properties

• Compound Name: 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde
• PubChem CID: 154670184
• Molecular Formula: C44H57N5O5S
• Molecular Weight: 768.04 g/mol
• Exact Mass: 767.41
• IUPAC Name: 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde
• SMILES: CCCC1(CCN(C)CC2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnc(N(C)C)cc45)cc3OC)CC2)CC(Oc2ccc(C=S)c(C=O)c2)C1
• InChI: InChI=1S/C44H57N5O5S/c1-8-13-44(22-35(23-44)54-34-10-9-31(29-55)33(18-34)28-50)14-17-47(4)25-30-11-15-49(16-12-30)27-39-40(52-6)19-32(20-41(39)53-7)38-26-48(5)43(51)37-24-45-42(46(2)3)21-36(37)38/h9-10,18-21,24,26,28-30,35H,8,11-17,22-23,25,27H2,1-7H3
• InChIKey: YBDQHSVRSWQGEH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 89.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.04
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde?

The IUPAC name of 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde (CID 154670184) is 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde.

What is the SMILES notation for 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde?

The canonical SMILES for 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde is CCCC1(CCN(C)CC2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnc(N(C)C)cc45)cc3OC)CC2)CC(Oc2ccc(C=S)c(C=O)c2)C1.

What is the InChIKey of 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde?

The InChIKey is YBDQHSVRSWQGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O5S/c1-8-13-44(22-35(23-44)54-34-10-9-31(29-55)33(18-34)28-50)14-17-47(4)25-30-11-15-49(16-12-30)27-39-40(52-6)19-32(20-41(39)53-7)38-26-48(5)43(51)37-24-45-42(46(2)3)21-36(37)38/h9-10,18-21,24,26,28-30,35H,8,11-17,22-23,25,27H2,1-7H3.

What are the key properties of 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde?

5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde has a molecular weight of 768.04 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde is sourced from PubChem (CID 154670184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).