(3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid

C33H40N4O4 — CID 145004355

About (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid

(3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 145004355) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid
• PubChem CID: 145004355
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2ccnc(N3CCC[C@H](C(=O)O)C3)n2)c1
• InChI: InChI=1S/C33H40N4O4/c1-22-5-8-31(29(18-22)30-9-13-34-33(35-30)37-14-3-4-25(20-37)32(38)39)41-21-26-7-6-24-19-36(15-10-28(24)23(26)2)27-11-16-40-17-12-27/h5-9,13,18,25,27H,3-4,10-12,14-17,19-21H2,1-2H3,(H,38,39)/t25-/m0/s1
• InChIKey: AGRUPJARFZBFOZ-VWLOTQADSA-N
• XLogP: 5.18
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 145004355) is (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2ccnc(N3CCC[C@H](C(=O)O)C3)n2)c1.

What is the InChIKey of (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid?

The InChIKey is AGRUPJARFZBFOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-22-5-8-31(29(18-22)30-9-13-34-33(35-30)37-14-3-4-25(20-37)32(38)39)41-21-26-7-6-24-19-36(15-10-28(24)23(26)2)27-11-16-40-17-12-27/h5-9,13,18,25,27H,3-4,10-12,14-17,19-21H2,1-2H3,(H,38,39)/t25-/m0/s1.

What are the key properties of (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid?

(3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 556.71 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145004355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).