2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid

C21H28N4O4 — CID 142418868

IUPAC2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H]2CN(C(=O)CCc3ccc4c(n3)NCCC4)CC[C@@H]2C1=O
InChIInChI=1S/C21H28N4O4/c26-18(6-5-16-4-3-14-2-1-9-22-20(14)23-16)24-11-8-17-15(12-24)7-10-25(21(17)29)13-19(27)28/h3-4,15,17H,1-2,5-13H2,(H,22,23)(H,27,28)/t15-,17+/m1/s1
InChIKeyNJLVCOUHIRPWAT-WBVHZDCISA-N
MW400.48 g/mol
LogP1.15
Rot. Bonds5

About 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid

2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid (PubChem CID 142418868) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid
PubChem CID142418868
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H]2CN(C(=O)CCc3ccc4c(n3)NCCC4)CC[C@@H]2C1=O
InChIInChI=1S/C21H28N4O4/c26-18(6-5-16-4-3-14-2-1-9-22-20(14)23-16)24-11-8-17-15(12-24)7-10-25(21(17)29)13-19(27)28/h3-4,15,17H,1-2,5-13H2,(H,22,23)(H,27,28)/t15-,17+/m1/s1
InChIKeyNJLVCOUHIRPWAT-WBVHZDCISA-N
XLogP1.15
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid?
The IUPAC name of 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid (CID 142418868) is 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid?
The canonical SMILES for 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid is O=C(O)CN1CC[C@@H]2CN(C(=O)CCc3ccc4c(n3)NCCC4)CC[C@@H]2C1=O.
What is the InChIKey of 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid?
The InChIKey is NJLVCOUHIRPWAT-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28N4O4/c26-18(6-5-16-4-3-14-2-1-9-22-20(14)23-16)24-11-8-17-15(12-24)7-10-25(21(17)29)13-19(27)28/h3-4,15,17H,1-2,5-13H2,(H,22,23)(H,27,28)/t15-,17+/m1/s1.
What are the key properties of 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid?
2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1-oxo-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-2,6-naphthyridin-2-yl]acetic acid is sourced from PubChem (CID 142418868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).