(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O3 — CID 56900929

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cc1=O
InChIInChI=1S/C18H26N4O3/c1-2-20-8-5-13(11-17(20)24)18(25)21-9-6-15-14(12-21)3-4-16(23)22(15)10-7-19/h5,8,11,14-15H,2-4,6-7,9-10,12,19H2,1H3/t14-,15+/m0/s1
InChIKeyAIXLATMJSZMMAC-LSDHHAIUSA-N
MW346.43 g/mol
LogP0.28
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56900929) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56900929
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cc1=O
InChIInChI=1S/C18H26N4O3/c1-2-20-8-5-13(11-17(20)24)18(25)21-9-6-15-14(12-21)3-4-16(23)22(15)10-7-19/h5,8,11,14-15H,2-4,6-7,9-10,12,19H2,1H3/t14-,15+/m0/s1
InChIKeyAIXLATMJSZMMAC-LSDHHAIUSA-N
XLogP0.28
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-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-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56900929) is (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCn1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cc1=O.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AIXLATMJSZMMAC-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-2-20-8-5-13(11-17(20)24)18(25)21-9-6-15-14(12-21)3-4-16(23)22(15)10-7-19/h5,8,11,14-15H,2-4,6-7,9-10,12,19H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.43 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56900929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).