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

C31H37N7O3 — CID 175098238

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

(2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175098238) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175098238
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C31H37N7O3/c1-35(2)20-31(12-13-31)21-41-29-33-26-19-36(27-9-5-7-22-6-3-4-8-24(22)27)15-11-25(26)28(34-29)37-16-17-38(30(39)40)23(18-37)10-14-32/h3-9,23H,10-13,15-21H2,1-2H3,(H,39,40)/t23-/m0/s1
• InChIKey: DMHKHZFXNIBLQF-QHCPKHFHSA-N
• XLogP: 4.00
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175098238) is (2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1.

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

The InChIKey is DMHKHZFXNIBLQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-35(2)20-31(12-13-31)21-41-29-33-26-19-36(27-9-5-7-22-6-3-4-8-24(22)27)15-11-25(26)28(34-29)37-16-17-38(30(39)40)23(18-37)10-14-32/h3-9,23H,10-13,15-21H2,1-2H3,(H,39,40)/t23-/m0/s1.

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

(2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175098238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).