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

C17H27N5O2 — CID 56895109

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H27N5O2/c1-13(2)9-22-15-5-7-20(10-14(15)3-4-17(22)24)16(23)6-8-21-12-18-11-19-21/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyURGXLRRLLQCTLU-LSDHHAIUSA-N
MW333.44 g/mol
LogP1.16
Rot. Bonds5

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

(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56895109) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56895109
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H27N5O2/c1-13(2)9-22-15-5-7-20(10-14(15)3-4-17(22)24)16(23)6-8-21-12-18-11-19-21/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyURGXLRRLLQCTLU-LSDHHAIUSA-N
XLogP1.16
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-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-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56895109) is (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is URGXLRRLLQCTLU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13(2)9-22-15-5-7-20(10-14(15)3-4-17(22)24)16(23)6-8-21-12-18-11-19-21/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 333.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56895109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).