6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol

C34H45N5O5 — CID 142399036

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

6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol (PubChem CID 142399036) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
• PubChem CID: 142399036
• Molecular Formula: C34H45N5O5
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1nc(C)c(-c2ccc3c(c2)CCN(c2cc(C(=O)O)ncn2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C30H35N5O4.C4H10O/c1-18-23(14-26(36)37)28(34-11-8-30(3,4)9-12-34)27(19(2)33-18)21-5-6-22-16-35(10-7-20(22)13-21)25-15-24(29(38)39)31-17-32-25;1-4(2,3)5/h5-6,13,15,17H,7-12,14,16H2,1-4H3,(H,36,37)(H,38,39);5H,1-3H3
• InChIKey: IMMSPMKDBRRTEW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol (CID 142399036) is 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1nc(C)c(-c2ccc3c(c2)CCN(c2cc(C(=O)O)ncn2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is IMMSPMKDBRRTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.C4H10O/c1-18-23(14-26(36)37)28(34-11-8-30(3,4)9-12-34)27(19(2)33-18)21-5-6-22-16-35(10-7-20(22)13-21)25-15-24(29(38)39)31-17-32-25;1-4(2,3)5/h5-6,13,15,17H,7-12,14,16H2,1-4H3,(H,36,37)(H,38,39);5H,1-3H3.

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

6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol has a molecular weight of 603.76 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142399036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).