N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide

C25H31N5O3 — CID 110155269

IUPACN-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1cccc(C(=O)N(C)CC2(O)CCN(c3ccnc4ccc(C)nc34)C2)c1
InChIInChI=1S/C25H31N5O3/c1-18-7-8-21-23(28-18)22(9-11-27-21)30-13-10-25(32,17-30)16-29(3)24(31)19-5-4-6-20(15-19)33-14-12-26-2/h4-9,11,15,26,32H,10,12-14,16-17H2,1-3H3
InChIKeyPVCIONMFFRHCFO-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.25
Rot. Bonds8

About N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide

N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide (PubChem CID 110155269) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide
PubChem CID110155269
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1cccc(C(=O)N(C)CC2(O)CCN(c3ccnc4ccc(C)nc34)C2)c1
InChIInChI=1S/C25H31N5O3/c1-18-7-8-21-23(28-18)22(9-11-27-21)30-13-10-25(32,17-30)16-29(3)24(31)19-5-4-6-20(15-19)33-14-12-26-2/h4-9,11,15,26,32H,10,12-14,16-17H2,1-3H3
InChIKeyPVCIONMFFRHCFO-UHFFFAOYSA-N
XLogP2.25
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide?
The IUPAC name of N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide (CID 110155269) is N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide.
What is the SMILES notation for N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide?
The canonical SMILES for N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide is CNCCOc1cccc(C(=O)N(C)CC2(O)CCN(c3ccnc4ccc(C)nc34)C2)c1.
What is the InChIKey of N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide?
The InChIKey is PVCIONMFFRHCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18-7-8-21-23(28-18)22(9-11-27-21)30-13-10-25(32,17-30)16-29(3)24(31)19-5-4-6-20(15-19)33-14-12-26-2/h4-9,11,15,26,32H,10,12-14,16-17H2,1-3H3.
What are the key properties of N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide?
N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide has a molecular weight of 449.56 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide is sourced from PubChem (CID 110155269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).