4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one

C26H35N5O2 — CID 155095275

IUPAC4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one
SMILESCCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(NC3CCNCC3)ncc21
InChIInChI=1S/C26H35N5O2/c1-2-17-15-31(16-24(32)23-11-18-5-3-4-6-19(18)13-28-23)26(33)21-12-25(29-14-22(17)21)30-20-7-9-27-10-8-20/h3-6,12,14,17,20,23-24,27-28,32H,2,7-11,13,15-16H2,1H3,(H,29,30)/t17?,23-,24?/m0/s1
InChIKeySHMBMEVKOMCRQX-JXKJCSFESA-N
MW449.60 g/mol
LogP2.27
Rot. Bonds6

About 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one

4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one (PubChem CID 155095275) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one
PubChem CID155095275
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one
SMILESCCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(NC3CCNCC3)ncc21
InChIInChI=1S/C26H35N5O2/c1-2-17-15-31(16-24(32)23-11-18-5-3-4-6-19(18)13-28-23)26(33)21-12-25(29-14-22(17)21)30-20-7-9-27-10-8-20/h3-6,12,14,17,20,23-24,27-28,32H,2,7-11,13,15-16H2,1H3,(H,29,30)/t17?,23-,24?/m0/s1
InChIKeySHMBMEVKOMCRQX-JXKJCSFESA-N
XLogP2.27
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one with MolForge

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Related Compounds

7-[(1-acetylpiperidin-4-yl)amino]-4-ethyl-2-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155284908
(4S)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298890
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298888
(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 155636486
(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 155276687
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 155269484
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016220
2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one;2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 158875604
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927543
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(2-methoxy-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927436
1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016222
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane
CID 160667355

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one?
The IUPAC name of 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one (CID 155095275) is 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one.
What is the SMILES notation for 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one?
The canonical SMILES for 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one is CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(NC3CCNCC3)ncc21.
What is the InChIKey of 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one?
The InChIKey is SHMBMEVKOMCRQX-JXKJCSFESA-N. The full InChI is InChI=1S/C26H35N5O2/c1-2-17-15-31(16-24(32)23-11-18-5-3-4-6-19(18)13-28-23)26(33)21-12-25(29-14-22(17)21)30-20-7-9-27-10-8-20/h3-6,12,14,17,20,23-24,27-28,32H,2,7-11,13,15-16H2,1H3,(H,29,30)/t17?,23-,24?/m0/s1.
What are the key properties of 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one?
4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one has a molecular weight of 449.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one is sourced from PubChem (CID 155095275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).