4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide

C25H31N5O3 — CID 124976596

IUPAC4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C25H31N5O3/c1-29(24(31)19-4-6-20(7-5-19)33-15-3-11-26)17-25(32)10-2-14-30(18-25)23-9-13-28-22-8-12-27-16-21(22)23/h4-9,12-13,16,32H,2-3,10-11,14-15,17-18,26H2,1H3/t25-/m1/s1
InChIKeyLGMUTRXBZSBGHH-RUZDIDTESA-N
MW449.56 g/mol
LogP2.46
Rot. Bonds8

About 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide

4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide (PubChem CID 124976596) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
PubChem CID124976596
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C25H31N5O3/c1-29(24(31)19-4-6-20(7-5-19)33-15-3-11-26)17-25(32)10-2-14-30(18-25)23-9-13-28-22-8-12-27-16-21(22)23/h4-9,12-13,16,32H,2-3,10-11,14-15,17-18,26H2,1H3/t25-/m1/s1
InChIKeyLGMUTRXBZSBGHH-RUZDIDTESA-N
XLogP2.46
TPSA104.81 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 ≤ 52.46
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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Related Compounds

3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 110153924
4-(aminomethyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124956692
4-(2-aminoethoxy)-N-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153965
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 110153899
4-amino-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 125020027
3-[2-(dimethylamino)ethoxy]-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 132779791
3-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124998585
4-(2-aminoethoxy)-N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 124994678
4-(2-aminoethoxy)-N-[[3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110154270
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124940960
2-[4-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylcarbamoyl]phenoxy]acetic acid
CID 110153983
4-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972771

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide (CID 124976596) is 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide is CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(OCCCN)cc1.
What is the InChIKey of 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The InChIKey is LGMUTRXBZSBGHH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N5O3/c1-29(24(31)19-4-6-20(7-5-19)33-15-3-11-26)17-25(32)10-2-14-30(18-25)23-9-13-28-22-8-12-27-16-21(22)23/h4-9,12-13,16,32H,2-3,10-11,14-15,17-18,26H2,1H3/t25-/m1/s1.
What are the key properties of 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 449.56 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 124976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).