[(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

C33H40N6O3 — CID 163741347

IUPAC[(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
SMILESO=C(c1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C33H40N6O3/c40-30-20-38(15-11-28(30)36-13-9-23-5-1-3-7-25(23)18-36)32-17-27(34-22-35-32)33(42)39-16-12-29(31(41)21-39)37-14-10-24-6-2-4-8-26(24)19-37/h1-8,17,22,28-31,40-41H,9-16,18-21H2/t28?,29-,30-,31-/m0/s1
InChIKeyLIAIJJFWAHVZDJ-BQFSGGQZSA-N
MW568.72 g/mol
LogP2.11
Rot. Bonds4

About [(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

[(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 (PubChem CID 163741347) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163741347
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Name[(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
SMILESO=C(c1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C33H40N6O3/c40-30-20-38(15-11-28(30)36-13-9-23-5-1-3-7-25(23)18-36)32-17-27(34-22-35-32)33(42)39-16-12-29(31(41)21-39)37-14-10-24-6-2-4-8-26(24)19-37/h1-8,17,22,28-31,40-41H,9-16,18-21H2/t28?,29-,30-,31-/m0/s1
InChIKeyLIAIJJFWAHVZDJ-BQFSGGQZSA-N
XLogP2.11
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

Pemrametostat
CID 90241742
Epz015666
CID 90241673
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 118553913
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 117685741
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 117685830
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 118553813
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide
CID 118553919
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 118554001
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpyrimidine-4-carboxamide
CID 109350669
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 76901544
(s)-6-((1-acetylazetidin-3-yl)amino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 90245426
6-amino-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 90245949

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of [(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?
The InChIKey is LIAIJJFWAHVZDJ-BQFSGGQZSA-N. The full InChI is InChI=1S/C33H40N6O3/c40-30-20-38(15-11-28(30)36-13-9-23-5-1-3-7-25(23)18-36)32-17-27(34-22-35-32)33(42)39-16-12-29(31(41)21-39)37-14-10-24-6-2-4-8-26(24)19-37/h1-8,17,22,28-31,40-41H,9-16,18-21H2/t28?,29-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 568.72 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163741347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).