5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide

C29H34N6O4 — CID 118115344

IUPAC5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCOCC5)cc4)n3)C2)cc1
InChIInChI=1S/C29H34N6O4/c1-38-24-10-6-21(7-11-24)29(37)33-23-3-2-14-35(18-23)25-17-31-26(27(30)36)28(34-25)32-22-8-4-19(5-9-22)20-12-15-39-16-13-20/h4-11,17,20,23H,2-3,12-16,18H2,1H3,(H2,30,36)(H,32,34)(H,33,37)/t23-/m1/s1
InChIKeyYASZUMXJXXYGMS-HSZRJFAPSA-N
MW530.63 g/mol
LogP3.62
Rot. Bonds8

About 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118115344) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide
PubChem CID118115344
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCOCC5)cc4)n3)C2)cc1
InChIInChI=1S/C29H34N6O4/c1-38-24-10-6-21(7-11-24)29(37)33-23-3-2-14-35(18-23)25-17-31-26(27(30)36)28(34-25)32-22-8-4-19(5-9-22)20-12-15-39-16-13-20/h4-11,17,20,23H,2-3,12-16,18H2,1H3,(H2,30,36)(H,32,34)(H,33,37)/t23-/m1/s1
InChIKeyYASZUMXJXXYGMS-HSZRJFAPSA-N
XLogP3.62
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide (CID 118115344) is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCOCC5)cc4)n3)C2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is YASZUMXJXXYGMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-38-24-10-6-21(7-11-24)29(37)33-23-3-2-14-35(18-23)25-17-31-26(27(30)36)28(34-25)32-22-8-4-19(5-9-22)20-12-15-39-16-13-20/h4-11,17,20,23H,2-3,12-16,18H2,1H3,(H2,30,36)(H,32,34)(H,33,37)/t23-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide?
5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(oxan-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).