(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H22N6O2 — CID 56919257

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)c3cc4ncccn4n3)CC[C@H]21
InChIInChI=1S/C17H22N6O2/c18-5-9-22-14-4-8-21(11-12(14)2-3-16(22)24)17(25)13-10-15-19-6-1-7-23(15)20-13/h1,6-7,10,12,14H,2-5,8-9,11,18H2/t12-,14+/m0/s1
InChIKeyIRVNKCAEJDUTSM-GXTWGEPZSA-N
MW342.40 g/mol
LogP0.14
Rot. Bonds3

About (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56919257) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56919257
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)c3cc4ncccn4n3)CC[C@H]21
InChIInChI=1S/C17H22N6O2/c18-5-9-22-14-4-8-21(11-12(14)2-3-16(22)24)17(25)13-10-15-19-6-1-7-23(15)20-13/h1,6-7,10,12,14H,2-5,8-9,11,18H2/t12-,14+/m0/s1
InChIKeyIRVNKCAEJDUTSM-GXTWGEPZSA-N
XLogP0.14
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56919257) is (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-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-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCN1C(=O)CC[C@H]2CN(C(=O)c3cc4ncccn4n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is IRVNKCAEJDUTSM-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-5-9-22-14-4-8-21(11-12(14)2-3-16(22)24)17(25)13-10-15-19-6-1-7-23(15)20-13/h1,6-7,10,12,14H,2-5,8-9,11,18H2/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 342.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56919257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).