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

C17H28N6O2 — CID 56911926

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c18-7-2-9-23-15-6-10-21(11-14(15)4-5-17(23)25)16(24)3-1-8-22-13-19-12-20-22/h12-15H,1-11,18H2/t14-,15+/m0/s1
InChIKeyQQACSBYOEFWZQD-LSDHHAIUSA-N
MW348.45 g/mol
LogP0.25
Rot. Bonds7

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

(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56911926) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56911926
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c18-7-2-9-23-15-6-10-21(11-14(15)4-5-17(23)25)16(24)3-1-8-22-13-19-12-20-22/h12-15H,1-11,18H2/t14-,15+/m0/s1
InChIKeyQQACSBYOEFWZQD-LSDHHAIUSA-N
XLogP0.25
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-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-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56911926) is (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is QQACSBYOEFWZQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N6O2/c18-7-2-9-23-15-6-10-21(11-14(15)4-5-17(23)25)16(24)3-1-8-22-13-19-12-20-22/h12-15H,1-11,18H2/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56911926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).