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

C16H28N4O3 — CID 56883336

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21
InChIInChI=1S/C16H28N4O3/c1-17-5-7-20-14-4-6-19(12-13(14)2-3-15(20)21)16(22)18-8-10-23-11-9-18/h13-14,17H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeyDCKTVKQBCRJSEP-UONOGXRCSA-N
MW324.43 g/mol
LogP-0.03
Rot. Bonds3

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56883336) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56883336
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21
InChIInChI=1S/C16H28N4O3/c1-17-5-7-20-14-4-6-19(12-13(14)2-3-15(20)21)16(22)18-8-10-23-11-9-18/h13-14,17H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeyDCKTVKQBCRJSEP-UONOGXRCSA-N
XLogP-0.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-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-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56883336) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-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-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is DCKTVKQBCRJSEP-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-17-5-7-20-14-4-6-19(12-13(14)2-3-15(20)21)16(22)18-8-10-23-11-9-18/h13-14,17H,2-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 324.43 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56883336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).