2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline

C23H26N4S — CID 131927956

IUPAC2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESc1csc(-c2ncc(CN3CCC(N4CCc5ccccc5C4)CC3)cn2)c1
InChIInChI=1S/C23H26N4S/c1-2-5-20-17-27(12-7-19(20)4-1)21-8-10-26(11-9-21)16-18-14-24-23(25-15-18)22-6-3-13-28-22/h1-6,13-15,21H,7-12,16-17H2
InChIKeyYMCIHBRIGSFIQH-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.23
Rot. Bonds4

About 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 131927956) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID131927956
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESc1csc(-c2ncc(CN3CCC(N4CCc5ccccc5C4)CC3)cn2)c1
InChIInChI=1S/C23H26N4S/c1-2-5-20-17-27(12-7-19(20)4-1)21-8-10-26(11-9-21)16-18-14-24-23(25-15-18)22-6-3-13-28-22/h1-6,13-15,21H,7-12,16-17H2
InChIKeyYMCIHBRIGSFIQH-UHFFFAOYSA-N
XLogP4.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(1-benzylpiperidin-4-yl)-3,4-dihydro-1H-2,7-naphthyridine
CID 164880602
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
CID 170561008
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
7-[(3-methylphenyl)methyl]-2-thiophen-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930213
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 154892862
1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
CID 77087896
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 72888147

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 131927956) is 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline is c1csc(-c2ncc(CN3CCC(N4CCc5ccccc5C4)CC3)cn2)c1.
What is the InChIKey of 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YMCIHBRIGSFIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-2-5-20-17-27(12-7-19(20)4-1)21-8-10-26(11-9-21)16-18-14-24-23(25-15-18)22-6-3-13-28-22/h1-6,13-15,21H,7-12,16-17H2.
What are the key properties of 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 390.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 131927956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).