2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride
C109H171Cl3N22O12 — CID 157068497
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride
SMILESC.CCCCC(C)=O.CCCCc1ccc2c(n1)NCCC2.CCCCc1ccc2cccnc2n1.CCCCc1ccc2cccnc2n1.CCCN.CCCNC(=O)CC.CCCNC(=O)CN.CCCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2.Cl.Cl.Cl.Nc1ncccc1C=O.O=C(O)CCCc1ccc2c(n1)NCCC2.O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C17H24N4O4.C17H26N4O2.C12H16N2O2.C12H18N2.2C12H14N2.C6H6N2O.C6H13NO.C6H12O.C5H12N2O.C3H9N.CH4.3ClH/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13;1-2-10-18-16(23)12-20-15(22)7-3-6-14-9-8-13-5-4-11-19-17(13)21-14;15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;3*1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;7-6-5(4-9)2-1-3-8-6;1-3-5-7-6(8)4-2;1-3-4-5-6(2)7;1-2-3-7-5(8)4-6;1-2-3-4;;;;/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25);8-9H,2-7,10-12H2,1H3,(H,18,23)(H,19,21)(H,20,22);6-7H,1-5,8H2,(H,13,14)(H,15,16);7-8H,2-6,9H2,1H3,(H,13,14);2*4-5,7-9H,2-3,6H2,1H3;1-4H,(H2,7,8);3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;2-4,6H2,1H3,(H,7,8);2-4H2,1H3;1H4;3*1H
InChIKeyJBRQXBANEYMFGY-UHFFFAOYSA-N
MW2088.07 g/mol
LogP17.34
Rot. Bonds41
About 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride
2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride (PubChem CID 157068497) has the molecular formula C109H171Cl3N22O12 and a molecular weight of 2088.07 g/mol. Its IUPAC name is 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride.
Molecular Properties
| Compound Name | 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride |
|---|---|
| PubChem CID | 157068497 |
| Molecular Formula | C109H171Cl3N22O12 |
| Molecular Weight | 2088.07 g/mol |
| Exact Mass | 2085.25 |
| IUPAC Name | 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride |
| SMILES | C.CCCCC(C)=O.CCCCc1ccc2c(n1)NCCC2.CCCCc1ccc2cccnc2n1.CCCCc1ccc2cccnc2n1.CCCN.CCCNC(=O)CC.CCCNC(=O)CN.CCCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2.Cl.Cl.Cl.Nc1ncccc1C=O.O=C(O)CCCc1ccc2c(n1)NCCC2.O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2 |
| InChI | InChI=1S/C17H24N4O4.C17H26N4O2.C12H16N2O2.C12H18N2.2C12H14N2.C6H6N2O.C6H13NO.C6H12O.C5H12N2O.C3H9N.CH4.3ClH/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13;1-2-10-18-16(23)12-20-15(22)7-3-6-14-9-8-13-5-4-11-19-17(13)21-14;15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;3*1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;7-6-5(4-9)2-1-3-8-6;1-3-5-7-6(8)4-2;1-3-4-5-6(2)7;1-2-3-7-5(8)4-6;1-2-3-4;;;;/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25);8-9H,2-7,10-12H2,1H3,(H,18,23)(H,19,21)(H,20,22);6-7H,1-5,8H2,(H,13,14)(H,15,16);7-8H,2-6,9H2,1H3,(H,13,14);2*4-5,7-9H,2-3,6H2,1H3;1-4H,(H2,7,8);3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;2-4,6H2,1H3,(H,7,8);2-4H2,1H3;1H4;3*1H |
| InChIKey | JBRQXBANEYMFGY-UHFFFAOYSA-N |
| XLogP | 17.34 |
| TPSA | 525.53 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2088.07 |
| LogP ≤ 5 | 17.34 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride?
The IUPAC name of 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride (CID 157068497) is 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride.
What is the SMILES notation for 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride?
The canonical SMILES for 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride is C.CCCCC(C)=O.CCCCc1ccc2c(n1)NCCC2.CCCCc1ccc2cccnc2n1.CCCCc1ccc2cccnc2n1.CCCN.CCCNC(=O)CC.CCCNC(=O)CN.CCCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2.Cl.Cl.Cl.Nc1ncccc1C=O.O=C(O)CCCc1ccc2c(n1)NCCC2.O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride?
The InChIKey is JBRQXBANEYMFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.C17H26N4O2.C12H16N2O2.C12H18N2.2C12H14N2.C6H6N2O.C6H13NO.C6H12O.C5H12N2O.C3H9N.CH4.3ClH/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13;1-2-10-18-16(23)12-20-15(22)7-3-6-14-9-8-13-5-4-11-19-17(13)21-14;15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;3*1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;7-6-5(4-9)2-1-3-8-6;1-3-5-7-6(8)4-2;1-3-4-5-6(2)7;1-2-3-7-5(8)4-6;1-2-3-4;;;;/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25);8-9H,2-7,10-12H2,1H3,(H,18,23)(H,19,21)(H,20,22);6-7H,1-5,8H2,(H,13,14)(H,15,16);7-8H,2-6,9H2,1H3,(H,13,14);2*4-5,7-9H,2-3,6H2,1H3;1-4H,(H2,7,8);3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;2-4,6H2,1H3,(H,7,8);2-4H2,1H3;1H4;3*1H.
What are the key properties of 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride?
2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride has a molecular weight of 2088.07 g/mol, XLogP of 17.34, 41 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride is sourced from PubChem (CID 157068497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157068497 — identifiers, structure, computed properties (public domain)
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