1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C27H35N5O4 — CID 73353706

IUPAC1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCCC4C(N)=O)cn3)CC2C)cc1
InChIInChI=1S/C27H35N5O4/c1-18(2)20-6-9-22(10-7-20)36-17-25(33)31-14-13-30(16-19(31)3)24-11-8-21(15-29-24)27(35)32-12-4-5-23(32)26(28)34/h6-11,15,18-19,23H,4-5,12-14,16-17H2,1-3H3,(H2,28,34)
InChIKeyKNDZXIWRAPLXIX-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.41
Rot. Bonds7

About 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73353706) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID73353706
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCCC4C(N)=O)cn3)CC2C)cc1
InChIInChI=1S/C27H35N5O4/c1-18(2)20-6-9-22(10-7-20)36-17-25(33)31-14-13-30(16-19(31)3)24-11-8-21(15-29-24)27(35)32-12-4-5-23(32)26(28)34/h6-11,15,18-19,23H,4-5,12-14,16-17H2,1-3H3,(H2,28,34)
InChIKeyKNDZXIWRAPLXIX-UHFFFAOYSA-N
XLogP2.41
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 73353706) is 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCCC4C(N)=O)cn3)CC2C)cc1.
What is the InChIKey of 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KNDZXIWRAPLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)20-6-9-22(10-7-20)36-17-25(33)31-14-13-30(16-19(31)3)24-11-8-21(15-29-24)27(35)32-12-4-5-23(32)26(28)34/h6-11,15,18-19,23H,4-5,12-14,16-17H2,1-3H3,(H2,28,34).
What are the key properties of 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73353706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).