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

C29H38FN5O3 — CID 156518075

IUPAC1-[(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
SMILESCC[C@@H]1CN(C(C)=O)CCC1Nc1cc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)[C@@H](O)C2)c(F)cn1
InChIInChI=1S/C29H38FN5O3/c1-3-20-16-33(19(2)36)12-9-25(20)32-28-14-23(24(30)15-31-28)29(38)35-13-10-26(27(37)18-35)34-11-8-21-6-4-5-7-22(21)17-34/h4-7,14-15,20,25-27,37H,3,8-13,16-18H2,1-2H3,(H,31,32)/t20-,25?,26+,27+/m1/s1
InChIKeyMQGLZHMPQYHMGC-YVBHZHSJSA-N
MW523.65 g/mol
LogP2.91
Rot. Bonds5

About 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

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 (PubChem CID 156518075) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID156518075
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC Name1-[(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
SMILESCC[C@@H]1CN(C(C)=O)CCC1Nc1cc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)[C@@H](O)C2)c(F)cn1
InChIInChI=1S/C29H38FN5O3/c1-3-20-16-33(19(2)36)12-9-25(20)32-28-14-23(24(30)15-31-28)29(38)35-13-10-26(27(37)18-35)34-11-8-21-6-4-5-7-22(21)17-34/h4-7,14-15,20,25-27,37H,3,8-13,16-18H2,1-2H3,(H,31,32)/t20-,25?,26+,27+/m1/s1
InChIKeyMQGLZHMPQYHMGC-YVBHZHSJSA-N
XLogP2.91
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

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
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
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
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-[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-[[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-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 177373432
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 166070967
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone
CID 170210055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(C(C)=O)CCC1Nc1cc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)[C@@H](O)C2)c(F)cn1.
What is the InChIKey of 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?
The InChIKey is MQGLZHMPQYHMGC-YVBHZHSJSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-3-20-16-33(19(2)36)12-9-25(20)32-28-14-23(24(30)15-31-28)29(38)35-13-10-26(27(37)18-35)34-11-8-21-6-4-5-7-22(21)17-34/h4-7,14-15,20,25-27,37H,3,8-13,16-18H2,1-2H3,(H,31,32)/t20-,25?,26+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.65 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156518075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).