N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide

C33H33N5O4 — CID 146676219

IUPACN-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(C)C)cc5)CC4)nc3)cn2)cc1
InChIInChI=1S/C33H33N5O4/c1-22(2)24-4-10-28(11-5-24)37-16-18-38(19-17-37)33(41)30-14-8-26(20-34-30)32(40)36-27-9-15-31(35-21-27)42-29-12-6-25(7-13-29)23(3)39/h4-15,20-22H,16-19H2,1-3H3,(H,36,40)
InChIKeyATXVRIMQWFAQOK-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.81
Rot. Bonds8

About N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide

N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 146676219) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
PubChem CID146676219
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(C)C)cc5)CC4)nc3)cn2)cc1
InChIInChI=1S/C33H33N5O4/c1-22(2)24-4-10-28(11-5-24)37-16-18-38(19-17-37)33(41)30-14-8-26(20-34-30)32(40)36-27-9-15-31(35-21-27)42-29-12-6-25(7-13-29)23(3)39/h4-15,20-22H,16-19H2,1-3H3,(H,36,40)
InChIKeyATXVRIMQWFAQOK-UHFFFAOYSA-N
XLogP5.81
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide (CID 146676219) is N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide is CC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(C)C)cc5)CC4)nc3)cn2)cc1.
What is the InChIKey of N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is ATXVRIMQWFAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-22(2)24-4-10-28(11-5-24)37-16-18-38(19-17-37)33(41)30-14-8-26(20-34-30)32(40)36-27-9-15-31(35-21-27)42-29-12-6-25(7-13-29)23(3)39/h4-15,20-22H,16-19H2,1-3H3,(H,36,40).
What are the key properties of N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 146676219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).