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

C17H28N6O2 — CID 56905611

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c1-13(2)10-23-15-7-9-21(11-14(15)5-6-17(23)25)16(24)4-3-8-22-12-18-19-20-22/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyKXJNHLOIFXUMKS-LSDHHAIUSA-N
MW348.45 g/mol
LogP0.95
Rot. Bonds6

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

(4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56905611) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56905611
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c1-13(2)10-23-15-7-9-21(11-14(15)5-6-17(23)25)16(24)4-3-8-22-12-18-19-20-22/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyKXJNHLOIFXUMKS-LSDHHAIUSA-N
XLogP0.95
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-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-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56905611) is (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-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-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KXJNHLOIFXUMKS-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-13(2)10-23-15-7-9-21(11-14(15)5-6-17(23)25)16(24)4-3-8-22-12-18-19-20-22/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-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 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56905611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).