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

C27H29N3O3 — CID 129455424

IUPAC(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-15-29-16-17-30(26(31)22-8-6-9-23(18-22)33-2)25(27(29)32)19-21-7-4-5-10-24(21)20-11-13-28-14-12-20/h4-14,18,25H,3,15-17,19H2,1-2H3/t25-/m0/s1
InChIKeyIHAGQDVJXDJVCS-VWLOTQADSA-N
MW443.55 g/mol
LogP4.06
Rot. Bonds7

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

(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 129455424) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID129455424
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-15-29-16-17-30(26(31)22-8-6-9-23(18-22)33-2)25(27(29)32)19-21-7-4-5-10-24(21)20-11-13-28-14-12-20/h4-14,18,25H,3,15-17,19H2,1-2H3/t25-/m0/s1
InChIKeyIHAGQDVJXDJVCS-VWLOTQADSA-N
XLogP4.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 129455424) is (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O.
What is the InChIKey of (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is IHAGQDVJXDJVCS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-15-29-16-17-30(26(31)22-8-6-9-23(18-22)33-2)25(27(29)32)19-21-7-4-5-10-24(21)20-11-13-28-14-12-20/h4-14,18,25H,3,15-17,19H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 129455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).