7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one

C28H37N5O3 — CID 155298921

IUPAC7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one
SMILESCC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIInChI=1S/C28H37N5O3/c1-18(34)32-10-8-21(9-11-32)31-26-13-22-23(15-30-26)28(2,3)17-33(27(22)36)16-25(35)24-12-19-6-4-5-7-20(19)14-29-24/h4-7,13,15,21,24-25,29,35H,8-12,14,16-17H2,1-3H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyXYWYBTMWNJNVPU-DQEYMECFSA-N
MW491.64 g/mol
LogP2.31
Rot. Bonds5

About 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one

7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one (PubChem CID 155298921) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one
PubChem CID155298921
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one
SMILESCC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIInChI=1S/C28H37N5O3/c1-18(34)32-10-8-21(9-11-32)31-26-13-22-23(15-30-26)28(2,3)17-33(27(22)36)16-25(35)24-12-19-6-4-5-7-20(19)14-29-24/h4-7,13,15,21,24-25,29,35H,8-12,14,16-17H2,1-3H3,(H,30,31)/t24-,25-/m0/s1
InChIKeyXYWYBTMWNJNVPU-DQEYMECFSA-N
XLogP2.31
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-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

Tetrahydropyrimidinone deriv. 73
CID 5327549
Gsk591
CID 117072552
US10947234, Example 6
CID 155298888
US10947234, Example 5
CID 155298889
US10947234, Example 11
CID 155298922
PRMT5 inhibitor D3
CID 156271775
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide
CID 53237773
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-4-carboxamide
CID 117685714
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-4-carboxamide
CID 117685839
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethylamino]pyridine-4-carboxamide
CID 117685869
[4-(7-Fluoro-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]{6-[(2-methoxyethyl)amino]pyridin-3-yl}methanone
CID 118183085
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide
CID 118552506

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one (CID 155298921) is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one is CC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one?
The InChIKey is XYWYBTMWNJNVPU-DQEYMECFSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-18(34)32-10-8-21(9-11-32)31-26-13-22-23(15-30-26)28(2,3)17-33(27(22)36)16-25(35)24-12-19-6-4-5-7-20(19)14-29-24/h4-7,13,15,21,24-25,29,35H,8-12,14,16-17H2,1-3H3,(H,30,31)/t24-,25-/m0/s1.
What are the key properties of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one?
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one has a molecular weight of 491.64 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-2,6-naphthyridin-1-one is sourced from PubChem (CID 155298921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).