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

C16H25N5O3 — CID 56899512

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21
InChIInChI=1S/C16H25N5O3/c1-24-8-2-6-21-14-5-7-19(9-13(14)3-4-15(21)22)16(23)10-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
InChIKeyQEMJZAURRQHEBL-UONOGXRCSA-N
MW335.41 g/mol
LogP0.15
Rot. Bonds6

About (4aS,8aR)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56899512) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56899512
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21
InChIInChI=1S/C16H25N5O3/c1-24-8-2-6-21-14-5-7-19(9-13(14)3-4-15(21)22)16(23)10-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
InChIKeyQEMJZAURRQHEBL-UONOGXRCSA-N
XLogP0.15
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-(3-methoxypropyl)-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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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56899512) is (4aS,8aR)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-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 QEMJZAURRQHEBL-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-24-8-2-6-21-14-5-7-19(9-13(14)3-4-15(21)22)16(23)10-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-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 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-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 56899512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).