(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H25N5O3 — CID 56902388

IUPAC(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cncn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C16H25N5O3/c22-8-2-1-6-21-14-5-7-19(9-13(14)3-4-15(21)23)16(24)10-20-12-17-11-18-20/h11-14,22H,1-10H2/t13-,14+/m0/s1
InChIKeyNWCSXIJSPDNVSW-UONOGXRCSA-N
MW335.41 g/mol
LogP-0.11
Rot. Bonds6

About (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902388) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902388
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cncn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C16H25N5O3/c22-8-2-1-6-21-14-5-7-19(9-13(14)3-4-15(21)23)16(24)10-20-12-17-11-18-20/h11-14,22H,1-10H2/t13-,14+/m0/s1
InChIKeyNWCSXIJSPDNVSW-UONOGXRCSA-N
XLogP-0.11
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-1-propyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56882246
(4aS*,8aR*)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56886701
(4aS*,8aR*)-1-isobutyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56890345
(4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56894681
(4aS*,8aR*)-1-isobutyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56895109
(4aS*,8aR*)-1-butyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897541
(4aS*,8aR*)-1-(3-methoxypropyl)-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56899512
rel-(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one hydrochloride
CID 56903174
(4aS*,8aR*)-1-butyl-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56904461
(4aS*,8aR*)-1-propyl-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56904473
(4aS*,8aR*)-1-(2-aminoethyl)-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56906352
(4aS*,8aR*)-1-(2-aminoethyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56908395

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902388) is (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(Cn1cncn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1.
What is the InChIKey of (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NWCSXIJSPDNVSW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5O3/c22-8-2-1-6-21-14-5-7-19(9-13(14)3-4-15(21)23)16(24)10-20-12-17-11-18-20/h11-14,22H,1-10H2/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 335.41 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).