5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

C29H33N5O3 — CID 122394905

IUPAC5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)31-27(35)25-16-24(18-30-19-25)21-8-10-22(11-9-21)28(36)33-12-14-34(15-13-33)29(37)23-6-5-7-26(17-23)32(3)4/h5-11,16-20H,12-15H2,1-4H3,(H,31,35)
InChIKeySYWOQCDJNKRVLN-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.55
Rot. Bonds6

About 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 122394905) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID122394905
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)31-27(35)25-16-24(18-30-19-25)21-8-10-22(11-9-21)28(36)33-12-14-34(15-13-33)29(37)23-6-5-7-26(17-23)32(3)4/h5-11,16-20H,12-15H2,1-4H3,(H,31,35)
InChIKeySYWOQCDJNKRVLN-UHFFFAOYSA-N
XLogP3.55
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (CID 122394905) is 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1.
What is the InChIKey of 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is SYWOQCDJNKRVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20(2)31-27(35)25-16-24(18-30-19-25)21-8-10-22(11-9-21)28(36)33-12-14-34(15-13-33)29(37)23-6-5-7-26(17-23)32(3)4/h5-11,16-20H,12-15H2,1-4H3,(H,31,35).
What are the key properties of 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-(dimethylamino)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 122394905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).