4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one

C20H29N3O3 — CID 142873448

IUPAC4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
SMILESCC(O)CNCCCC=O.CN1CCc2[nH]c(=O)c3ccccc3c2C1
InChIInChI=1S/C13H14N2O.C7H15NO2/c1-15-7-6-12-11(8-15)9-4-2-3-5-10(9)13(16)14-12;1-7(10)6-8-4-2-3-5-9/h2-5H,6-8H2,1H3,(H,14,16);5,7-8,10H,2-4,6H2,1H3
InChIKeyCPACUCMZZOCFMD-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.45
Rot. Bonds6

About 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one

4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one (PubChem CID 142873448) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one.

Molecular Properties

Compound Name4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
PubChem CID142873448
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
SMILESCC(O)CNCCCC=O.CN1CCc2[nH]c(=O)c3ccccc3c2C1
InChIInChI=1S/C13H14N2O.C7H15NO2/c1-15-7-6-12-11(8-15)9-4-2-3-5-10(9)13(16)14-12;1-7(10)6-8-4-2-3-5-9/h2-5H,6-8H2,1H3,(H,14,16);5,7-8,10H,2-4,6H2,1H3
InChIKeyCPACUCMZZOCFMD-UHFFFAOYSA-N
XLogP1.45
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 142873431
2-[(2R)-2-amino-1-hydroxy-3-methylbutyl]-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 142212687
2-(2-aminoacetyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 58912958
2-[(2R)-2-amino-4-methylsulfinylbutanoyl]-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 10154721
3-(butylaminomethyl)-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 82522143
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride
CID 142809398
2-(dimethylamino)ethyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 10086232
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
3-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
CID 58913005
1-[3-(2-hydroxypropylamino)propyl]-1,3-diazinan-2-one
CID 18340100
6-methyl-3-(propylaminomethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 82522145

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one?
The IUPAC name of 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one (CID 142873448) is 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one.
What is the SMILES notation for 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one?
The canonical SMILES for 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one is CC(O)CNCCCC=O.CN1CCc2[nH]c(=O)c3ccccc3c2C1.
What is the InChIKey of 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one?
The InChIKey is CPACUCMZZOCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C7H15NO2/c1-15-7-6-12-11(8-15)9-4-2-3-5-10(9)13(16)14-12;1-7(10)6-8-4-2-3-5-9/h2-5H,6-8H2,1H3,(H,14,16);5,7-8,10H,2-4,6H2,1H3.
What are the key properties of 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one?
4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one has a molecular weight of 359.47 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropylamino)butanal;2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one is sourced from PubChem (CID 142873448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).