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

C16H27N7O2 — CID 56883971

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21
InChIInChI=1S/C16H27N7O2/c1-17-7-10-23-14-6-9-21(11-13(14)4-5-16(23)25)15(24)3-2-8-22-12-18-19-20-22/h12-14,17H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyHWUNJHFFNXBKHO-UONOGXRCSA-N
MW349.44 g/mol
LogP-0.49
Rot. Bonds7

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56883971) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56883971
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21
InChIInChI=1S/C16H27N7O2/c1-17-7-10-23-14-6-9-21(11-13(14)4-5-16(23)25)15(24)3-2-8-22-12-18-19-20-22/h12-14,17H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyHWUNJHFFNXBKHO-UONOGXRCSA-N
XLogP-0.49
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-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-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56883971) is (4aS,8aR)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-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-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cnnn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HWUNJHFFNXBKHO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-17-7-10-23-14-6-9-21(11-13(14)4-5-16(23)25)15(24)3-2-8-22-12-18-19-20-22/h12-14,17H,2-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 349.44 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(tetrazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56883971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).