(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

C26H28N4O3 — CID 95812001

IUPAC(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C26H28N4O3/c1-3-13-29-14-15-30(25(31)22-7-8-24(33-2)28-18-22)23(26(29)32)17-19-5-4-6-21(16-19)20-9-11-27-12-10-20/h4-12,16,18,23H,3,13-15,17H2,1-2H3/t23-/m0/s1
InChIKeyZLJPHLPWOASERT-QHCPKHFHSA-N
MW444.54 g/mol
LogP3.46
Rot. Bonds7

About (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95812001) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID95812001
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C26H28N4O3/c1-3-13-29-14-15-30(25(31)22-7-8-24(33-2)28-18-22)23(26(29)32)17-19-5-4-6-21(16-19)20-9-11-27-12-10-20/h4-12,16,18,23H,3,13-15,17H2,1-2H3/t23-/m0/s1
InChIKeyZLJPHLPWOASERT-QHCPKHFHSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95812001) is (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O.
What is the InChIKey of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZLJPHLPWOASERT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-13-29-14-15-30(25(31)22-7-8-24(33-2)28-18-22)23(26(29)32)17-19-5-4-6-21(16-19)20-9-11-27-12-10-20/h4-12,16,18,23H,3,13-15,17H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).