3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide

C30H44N8O2 — CID 118114936

About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide (PubChem CID 118114936) has the molecular formula C30H44N8O2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
• PubChem CID: 118114936
• Molecular Formula: C30H44N8O2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.36
• IUPAC Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
• SMILES: CN(C)C(=O)N[C@@H]1CCCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
• InChI: InChI=1S/C30H44N8O2/c1-36(2)30(40)34-24-7-5-6-16-38(20-24)26-19-32-27(28(31)39)29(35-26)33-23-12-10-21(11-13-23)22-14-17-37(18-15-22)25-8-3-4-9-25/h10-13,19,22,24-25H,3-9,14-18,20H2,1-2H3,(H2,31,39)(H,33,35)(H,34,40)/t24-/m1/s1
• InChIKey: NQPDYSIWILAKNW-XMMPIXPASA-N
• XLogP: 4.07
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide (CID 118114936) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)N[C@@H]1CCCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1.

What is the InChIKey of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide?

The InChIKey is NQPDYSIWILAKNW-XMMPIXPASA-N. The full InChI is InChI=1S/C30H44N8O2/c1-36(2)30(40)34-24-7-5-6-16-38(20-24)26-19-32-27(28(31)39)29(35-26)33-23-12-10-21(11-13-23)22-14-17-37(18-15-22)25-8-3-4-9-25/h10-13,19,22,24-25H,3-9,14-18,20H2,1-2H3,(H2,31,39)(H,33,35)(H,34,40)/t24-/m1/s1.

What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide has a molecular weight of 548.74 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).