1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone

C27H34FN5O3 — CID 156517683

IUPAC1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)c2F)CC1
InChIInChI=1S/C27H34FN5O3/c1-18(34)31-13-8-21(9-14-31)30-26-25(28)22(6-11-29-26)27(36)33-15-10-23(24(35)17-33)32-12-7-19-4-2-3-5-20(19)16-32/h2-6,11,21,23-24,35H,7-10,12-17H2,1H3,(H,29,30)/t23-,24-/m1/s1
InChIKeyCCVRSNQTULJLCD-DNQXCXABSA-N
MW495.60 g/mol
LogP2.28
Rot. Bonds4

About 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 156517683) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID156517683
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)c2F)CC1
InChIInChI=1S/C27H34FN5O3/c1-18(34)31-13-8-21(9-14-31)30-26-25(28)22(6-11-29-26)27(36)33-15-10-23(24(35)17-33)32-12-7-19-4-2-3-5-20(19)16-32/h2-6,11,21,23-24,35H,7-10,12-17H2,1H3,(H,29,30)/t23-,24-/m1/s1
InChIKeyCCVRSNQTULJLCD-DNQXCXABSA-N
XLogP2.28
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
1-[4-[[2-(1,1-difluoroethyl)-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373413
1-[4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 163629381
1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 176799700
methyl 4-[(1-acetylpiperidin-4-yl)amino]-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidine-2-carboxylate
CID 166070947
1-[(3R)-4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-3-ethylpiperidin-1-yl]ethanone
CID 156518075
1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 156793139
4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one
CID 156502949
3,4-dihydro-1H-isoquinolin-2-yl-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105384411
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864
1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 175334913
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 156517683) is 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nccc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)c2F)CC1.
What is the InChIKey of 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is CCVRSNQTULJLCD-DNQXCXABSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18(34)31-13-8-21(9-14-31)30-26-25(28)22(6-11-29-26)27(36)33-15-10-23(24(35)17-33)32-12-7-19-4-2-3-5-20(19)16-32/h2-6,11,21,23-24,35H,7-10,12-17H2,1H3,(H,29,30)/t23-,24-/m1/s1.
What are the key properties of 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 495.60 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 156517683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).