(2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C37H41N7O3 — CID 175104732

About (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175104732) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175104732
• Molecular Formula: C37H41N7O3
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.33
• IUPAC Name: (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN(C)C1CC(Oc2nc3c(c(N4CCN(C(=O)O)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)C1
• InChI: InChI=1S/C37H41N7O3/c1-41(2)28-21-29(22-28)47-35-39-32-24-42(33-14-8-12-27-11-6-7-13-30(27)33)18-15-31(32)34(40-35)43-19-20-44(36(45)46)37(25-43,16-17-38)23-26-9-4-3-5-10-26/h3-14,28-29H,15-16,18-25H2,1-2H3,(H,45,46)/t28?,29?,37-/m1/s1
• InChIKey: KALDKKBYJPPSFM-BFQYGJAUSA-N
• XLogP: 5.36
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175104732) is (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN(C)C1CC(Oc2nc3c(c(N4CCN(C(=O)O)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)C1.

What is the InChIKey of (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is KALDKKBYJPPSFM-BFQYGJAUSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-41(2)28-21-29(22-28)47-35-39-32-24-42(33-14-8-12-27-11-6-7-13-30(27)33)18-15-31(32)34(40-35)43-19-20-44(36(45)46)37(25-43,16-17-38)23-26-9-4-3-5-10-26/h3-14,28-29H,15-16,18-25H2,1-2H3,(H,45,46)/t28?,29?,37-/m1/s1.

What are the key properties of (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 631.78 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175104732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).