(3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid

C34H41N3O5 — CID 121366857

About (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid

(3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 121366857) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid
• PubChem CID: 121366857
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid
• SMILES: Cc1c(COc2ccccc2-c2cccc(N3CC[C@H](C(=O)O)[C@@H](C)C3)n2)ccc2c1CCN(C[C@@H]1COCCO1)C2
• InChI: InChI=1S/C34H41N3O5/c1-23-18-37(15-13-28(23)34(38)39)33-9-5-7-31(35-33)30-6-3-4-8-32(30)42-21-26-11-10-25-19-36(14-12-29(25)24(26)2)20-27-22-40-16-17-41-27/h3-11,23,27-28H,12-22H2,1-2H3,(H,38,39)/t23-,27+,28-/m0/s1
• InChIKey: CAYIUHUUOALTDM-LBNPDIFZSA-N
• XLogP: 4.96
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid (CID 121366857) is (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid is Cc1c(COc2ccccc2-c2cccc(N3CC[C@H](C(=O)O)[C@@H](C)C3)n2)ccc2c1CCN(C[C@@H]1COCCO1)C2.

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

The InChIKey is CAYIUHUUOALTDM-LBNPDIFZSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-23-18-37(15-13-28(23)34(38)39)33-9-5-7-31(35-33)30-6-3-4-8-32(30)42-21-26-11-10-25-19-36(14-12-29(25)24(26)2)20-27-22-40-16-17-41-27/h3-11,23,27-28H,12-22H2,1-2H3,(H,38,39)/t23-,27+,28-/m0/s1.

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

(3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 571.72 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 121366857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).