6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid

C34H43N5O5 — CID 135207020

About 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid

6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid (PubChem CID 135207020) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid
• PubChem CID: 135207020
• Molecular Formula: C34H43N5O5
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.33
• IUPAC Name: 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1cc(C(=O)O)ncn1)C2
• InChI: InChI=1S/C34H43N5O5/c1-20-27(23-8-9-24-18-39(13-10-22(24)16-23)26-17-25(31(40)41)35-19-36-26)29(38-14-11-34(6,7)12-15-38)28(21(2)37-20)30(32(42)43)44-33(3,4)5/h8-9,16-17,19,30H,10-15,18H2,1-7H3,(H,40,41)(H,42,43)
• InChIKey: ZKBLCXCMOUZDIC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid?

The IUPAC name of 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid (CID 135207020) is 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid?

The canonical SMILES for 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1cc(C(=O)O)ncn1)C2.

What is the InChIKey of 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid?

The InChIKey is ZKBLCXCMOUZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-20-27(23-8-9-24-18-39(13-10-22(24)16-23)26-17-25(31(40)41)35-19-36-26)29(38-14-11-34(6,7)12-15-38)28(21(2)37-20)30(32(42)43)44-33(3,4)5/h8-9,16-17,19,30H,10-15,18H2,1-7H3,(H,40,41)(H,42,43).

What are the key properties of 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid?

6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid has a molecular weight of 601.75 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135207020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).