(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H23N5O3 — CID 70731462

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H23N5O3/c25-17-3-1-13(9-21-17)19(27)23-7-6-16-14(11-23)2-4-18(26)24(16)8-5-15-10-20-12-22-15/h1,3,9-10,12,14,16H,2,4-8,11H2,(H,20,22)(H,21,25)/t14-,16+/m0/s1
InChIKeyHBQCZFIQRAWTRS-GOEBONIOSA-N
MW369.43 g/mol
LogP0.79
Rot. Bonds4

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70731462) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70731462
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H23N5O3/c25-17-3-1-13(9-21-17)19(27)23-7-6-16-14(11-23)2-4-18(26)24(16)8-5-15-10-20-12-22-15/h1,3,9-10,12,14,16H,2,4-8,11H2,(H,20,22)(H,21,25)/t14-,16+/m0/s1
InChIKeyHBQCZFIQRAWTRS-GOEBONIOSA-N
XLogP0.79
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-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

Related Compounds

(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56885865
8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
8-[2-(1H-Imidazol-4-YL)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 70725268
2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744623
(6R)-8-butanoyl-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96578829
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97277152
(4aS*,8aR*)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 133123870
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 70744734
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133111754
4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(20),2(6),8,10,12,16,18-heptaene-3,5-dione
CID 172050906
1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 77900551

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70731462) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HBQCZFIQRAWTRS-GOEBONIOSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-17-3-1-13(9-21-17)19(27)23-7-6-16-14(11-23)2-4-18(26)24(16)8-5-15-10-20-12-22-15/h1,3,9-10,12,14,16H,2,4-8,11H2,(H,20,22)(H,21,25)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 369.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70731462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).