5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide

C41H49N9O5 — CID 170391226

About 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide

5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide (PubChem CID 170391226) has the molecular formula C41H49N9O5 and a molecular weight of 747.90 g/mol. Its IUPAC name is 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide
• PubChem CID: 170391226
• Molecular Formula: C41H49N9O5
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.39
• IUPAC Name: 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CC[C@@H](CN5CCC(c6ccc(Nc7nc(N8CCC[C@@H](CO)C8)cnc7C(N)=O)cc6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H49N9O5/c1-25-4-11-34(39(53)44-25)50-40(54)32-10-9-31(19-33(32)41(50)55)48-18-12-26(22-48)21-47-16-13-29(14-17-47)28-5-7-30(8-6-28)45-38-36(37(42)52)43-20-35(46-38)49-15-2-3-27(23-49)24-51/h5-10,19-20,26-27,29,34,51H,1-4,11-18,21-24H2,(H2,42,52)(H,44,53)(H,45,46)/t26-,27+,34?/m0/s1
• InChIKey: VYTQFKSSJFIFSQ-RKPLDIHUSA-N
• XLogP: 3.62
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide (CID 170391226) is 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide is C=C1CCC(N2C(=O)c3ccc(N4CC[C@@H](CN5CCC(c6ccc(Nc7nc(N8CCC[C@@H](CO)C8)cnc7C(N)=O)cc6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The InChIKey is VYTQFKSSJFIFSQ-RKPLDIHUSA-N. The full InChI is InChI=1S/C41H49N9O5/c1-25-4-11-34(39(53)44-25)50-40(54)32-10-9-31(19-33(32)41(50)55)48-18-12-26(22-48)21-47-16-13-29(14-17-47)28-5-7-30(8-6-28)45-38-36(37(42)52)43-20-35(46-38)49-15-2-3-27(23-49)24-51/h5-10,19-20,26-27,29,34,51H,1-4,11-18,21-24H2,(H2,42,52)(H,44,53)(H,45,46)/t26-,27+,34?/m0/s1.

What are the key properties of 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 747.90 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-[4-[1-[[(3S)-1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 170391226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).