1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

C20H27ClN4O2 — CID 134426947

IUPAC1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC1=CCCN=C1c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl
InChIInChI=1S/C20H27ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h5,11,13,27H,4,6-10,12H2,1-3H3
InChIKeyRZGRLNSEHZCQKX-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 134426947) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID134426947
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC1=CCCN=C1c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl
InChIInChI=1S/C20H27ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h5,11,13,27H,4,6-10,12H2,1-3H3
InChIKeyRZGRLNSEHZCQKX-UHFFFAOYSA-N
XLogP2.68
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 134426947) is 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is CC1=CCCN=C1c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is RZGRLNSEHZCQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h5,11,13,27H,4,6-10,12H2,1-3H3.
What are the key properties of 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 390.92 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 134426947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).