4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

C30H41N5O5 — CID 154672141

About 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (PubChem CID 154672141) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
• PubChem CID: 154672141
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
• SMILES: COCCCCCN/C=C(\N)COC1CN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)C1
• InChI: InChI=1S/C30H41N5O5/c1-34-18-26(24-8-10-33-15-25(24)30(34)36)21-12-28(38-3)27(29(13-21)39-4)19-35-16-23(17-35)40-20-22(31)14-32-9-6-5-7-11-37-2/h8,10,12-15,18,23,32H,5-7,9,11,16-17,19-20,31H2,1-4H3/b22-14-
• InChIKey: TZMREXFPEJTQJX-HMAPJEAMSA-N
• XLogP: 3.02
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?

The IUPAC name of 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (CID 154672141) is 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.

What is the SMILES notation for 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?

The canonical SMILES for 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is COCCCCCN/C=C(\N)COC1CN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)C1.

What is the InChIKey of 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?

The InChIKey is TZMREXFPEJTQJX-HMAPJEAMSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-34-18-26(24-8-10-33-15-25(24)30(34)36)21-12-28(38-3)27(29(13-21)39-4)19-35-16-23(17-35)40-20-22(31)14-32-9-6-5-7-11-37-2/h8,10,12-15,18,23,32H,5-7,9,11,16-17,19-20,31H2,1-4H3/b22-14-.

What are the key properties of 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?

4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one has a molecular weight of 551.69 g/mol, XLogP of 3.02, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 154672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).