(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C33H44N6O5 — CID 162073738

IUPAC(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)cc(N(C)C)n2)CC1
InChIInChI=1S/C33H44N6O5/c1-22-31(44-21-34-22)20-43-29-7-5-25-18-38(12-9-24(25)15-29)19-28(41)6-8-30(42)26-16-32(36-33(17-26)37(3)4)35-27-10-13-39(14-11-27)23(2)40/h5,7,15-17,21,27-28,41H,6,8-14,18-20H2,1-4H3,(H,35,36)/t28-/m0/s1
InChIKeyNMWYASUMASYVRL-NDEPHWFRSA-N
MW604.75 g/mol
LogP3.83
Rot. Bonds12

About (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 162073738) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID162073738
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Name(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)cc(N(C)C)n2)CC1
InChIInChI=1S/C33H44N6O5/c1-22-31(44-21-34-22)20-43-29-7-5-25-18-38(12-9-24(25)15-29)19-28(41)6-8-30(42)26-16-32(36-33(17-26)37(3)4)35-27-10-13-39(14-11-27)23(2)40/h5,7,15-17,21,27-28,41H,6,8-14,18-20H2,1-4H3,(H,35,36)/t28-/m0/s1
InChIKeyNMWYASUMASYVRL-NDEPHWFRSA-N
XLogP3.83
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 166672403
2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
CID 166672398
1-[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-yl-4-pyridinyl]-4-hydroxy-5-[2-[(4-methyl-1,3-oxazol-5-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pentan-1-one
CID 162219137
2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158413357
2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
CID 159344860
(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
CID 160815218
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672193
(4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one
CID 161348299
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 159874963
6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672289
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 162458116
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 162073738) is (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)cc(N(C)C)n2)CC1.
What is the InChIKey of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is NMWYASUMASYVRL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-22-31(44-21-34-22)20-43-29-7-5-25-18-38(12-9-24(25)15-29)19-28(41)6-8-30(42)26-16-32(36-33(17-26)37(3)4)35-27-10-13-39(14-11-27)23(2)40/h5,7,15-17,21,27-28,41H,6,8-14,18-20H2,1-4H3,(H,35,36)/t28-/m0/s1.
What are the key properties of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 604.75 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)-4-pyridinyl]-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 162073738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).