(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C34H40ClN7O3 — CID 175575352

About (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175575352) has the molecular formula C34H40ClN7O3 and a molecular weight of 630.19 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 175575352
• Molecular Formula: C34H40ClN7O3
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.29
• IUPAC Name: (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CC1CCC(C)N1C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C34H40ClN7O3/c1-22-9-10-23(2)42(22)34(13-14-34)21-45-32-37-28-20-39(29-8-4-6-24-5-3-7-27(35)30(24)29)16-12-26(28)31(38-32)40-17-18-41(33(43)44)25(19-40)11-15-36/h3-8,22-23,25H,9-14,16-21H2,1-2H3,(H,43,44)/t22?,23?,25-/m0/s1
• InChIKey: FWPBLFVJIXZZPB-RVMZIBIISA-N
• XLogP: 5.71
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175575352) is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CC1CCC(C)N1C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is FWPBLFVJIXZZPB-RVMZIBIISA-N. The full InChI is InChI=1S/C34H40ClN7O3/c1-22-9-10-23(2)42(22)34(13-14-34)21-45-32-37-28-20-39(29-8-4-6-24-5-3-7-27(35)30(24)29)16-12-26(28)31(38-32)40-17-18-41(33(43)44)25(19-40)11-15-36/h3-8,22-23,25H,9-14,16-21H2,1-2H3,(H,43,44)/t22?,23?,25-/m0/s1.

What are the key properties of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 630.19 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175575352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).