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

C38H50N8O5 — CID 175575395

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

(2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575395) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175575395
• Molecular Formula: C38H50N8O5
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.39
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: COC1CCN(C2(COc3nc4c(c(N5CCN(C(=O)O)[C@@H](CC#N)C5)n3)CCN(c3c(C)c(C)cc5c3ccn5C3CCCCO3)C4)CC2)C1
• InChI: InChI=1S/C38H50N8O5/c1-25-20-32-30(10-16-46(32)33-6-4-5-19-50-33)34(26(25)2)42-14-9-29-31(23-42)40-36(51-24-38(11-12-38)44-15-8-28(22-44)49-3)41-35(29)43-17-18-45(37(47)48)27(21-43)7-13-39/h10,16,20,27-28,33H,4-9,11-12,14-15,17-19,21-24H2,1-3H3,(H,47,48)/t27-,28?,33?/m0/s1
• InChIKey: FYKRCNBPOOBVHC-QCYJSJHFSA-N
• XLogP: 5.02
• TPSA: 132.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575395) is (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-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-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is COC1CCN(C2(COc3nc4c(c(N5CCN(C(=O)O)[C@@H](CC#N)C5)n3)CCN(c3c(C)c(C)cc5c3ccn5C3CCCCO3)C4)CC2)C1.

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

The InChIKey is FYKRCNBPOOBVHC-QCYJSJHFSA-N. The full InChI is InChI=1S/C38H50N8O5/c1-25-20-32-30(10-16-46(32)33-6-4-5-19-50-33)34(26(25)2)42-14-9-29-31(23-42)40-36(51-24-38(11-12-38)44-15-8-28(22-44)49-3)41-35(29)43-17-18-45(37(47)48)27(21-43)7-13-39/h10,16,20,27-28,33H,4-9,11-12,14-15,17-19,21-24H2,1-3H3,(H,47,48)/t27-,28?,33?/m0/s1.

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

(2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 698.87 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).