3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C29H41N7O2 — CID 118115244

IUPAC3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCCC(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C29H41N7O2/c1-2-26(37)32-23-6-5-15-36(19-23)25-18-31-27(28(30)38)29(34-25)33-22-11-9-20(10-12-22)21-13-16-35(17-14-21)24-7-3-4-8-24/h9-12,18,21,23-24H,2-8,13-17,19H2,1H3,(H2,30,38)(H,32,37)(H,33,34)
InChIKeyDETYKZQLJPWOEJ-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.94
Rot. Bonds8

About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118115244) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118115244
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCCC(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C29H41N7O2/c1-2-26(37)32-23-6-5-15-36(19-23)25-18-31-27(28(30)38)29(34-25)33-22-11-9-20(10-12-22)21-13-16-35(17-14-21)24-7-3-4-8-24/h9-12,18,21,23-24H,2-8,13-17,19H2,1H3,(H2,30,38)(H,32,37)(H,33,34)
InChIKeyDETYKZQLJPWOEJ-UHFFFAOYSA-N
XLogP3.94
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118115244) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CCC(=O)NC1CCCN(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-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is DETYKZQLJPWOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-2-26(37)32-23-6-5-15-36(19-23)25-18-31-27(28(30)38)29(34-25)33-22-11-9-20(10-12-22)21-13-16-35(17-14-21)24-7-3-4-8-24/h9-12,18,21,23-24H,2-8,13-17,19H2,1H3,(H2,30,38)(H,32,37)(H,33,34).
What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 3.94, 8 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-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).