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

C17H28N6O2 — CID 56892480

IUPAC(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3cn(CCN)nn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c1-12(2)9-23-15-5-7-21(10-13(15)3-4-16(23)24)17(25)14-11-22(8-6-18)20-19-14/h11-13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyFDQYEHAHPOPMPC-DZGCQCFKSA-N
MW348.45 g/mol
LogP0.35
Rot. Bonds5

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

(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56892480) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56892480
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3cn(CCN)nn3)CC[C@H]21
InChIInChI=1S/C17H28N6O2/c1-12(2)9-23-15-5-7-21(10-13(15)3-4-16(23)24)17(25)14-11-22(8-6-18)20-19-14/h11-13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyFDQYEHAHPOPMPC-DZGCQCFKSA-N
XLogP0.35
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886776
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
2-[1-[1-(2-aminoethyl)triazole-4-carbonyl]azetidin-3-yl]propanoic acid
CID 116682183
[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098
(4aS,8aR)-1-(2-aminoethyl)-6-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886159
(4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882627
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902166
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56892480) is (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3cn(CCN)nn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FDQYEHAHPOPMPC-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-12(2)9-23-15-5-7-21(10-13(15)3-4-16(23)24)17(25)14-11-22(8-6-18)20-19-14/h11-13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).