1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone

C26H33N5O4 — CID 166070864

IUPAC1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)ncn2)CC1
InChIInChI=1S/C26H33N5O4/c1-18(32)29-11-7-21(8-12-29)35-25-14-22(27-17-28-25)26(34)31-13-9-23(24(33)16-31)30-10-6-19-4-2-3-5-20(19)15-30/h2-5,14,17,21,23-24,33H,6-13,15-16H2,1H3/t23-,24-/m1/s1
InChIKeyBLCWNXNZHXUWKY-DNQXCXABSA-N
MW479.58 g/mol
LogP1.50
Rot. Bonds4

About 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone

1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 166070864) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
PubChem CID166070864
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)ncn2)CC1
InChIInChI=1S/C26H33N5O4/c1-18(32)29-11-7-21(8-12-29)35-25-14-22(27-17-28-25)26(34)31-13-9-23(24(33)16-31)30-10-6-19-4-2-3-5-20(19)15-30/h2-5,14,17,21,23-24,33H,6-13,15-16H2,1H3/t23-,24-/m1/s1
InChIKeyBLCWNXNZHXUWKY-DNQXCXABSA-N
XLogP1.50
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone
CID 170210055
tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 162745141
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155120412
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
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
CID 177373249
[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 166070945
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is BLCWNXNZHXUWKY-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-18(32)29-11-7-21(8-12-29)35-25-14-22(27-17-28-25)26(34)31-13-9-23(24(33)16-31)30-10-6-19-4-2-3-5-20(19)15-30/h2-5,14,17,21,23-24,33H,6-13,15-16H2,1H3/t23-,24-/m1/s1.
What are the key properties of 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 166070864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).