1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

C23H25ClN4O — CID 162661645

IUPAC1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESC[C@@H]1CN(c2ccncc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIInChI=1S/C23H25ClN4O/c1-17-16-27(22-10-12-25-15-20(22)24)13-14-28(17)23(29)9-3-6-18-5-2-8-21-19(18)7-4-11-26-21/h2,4-5,7-8,10-12,15,17H,3,6,9,13-14,16H2,1H3/t17-/m1/s1
InChIKeyLSFWYDSWGFYERW-QGZVFWFLSA-N
MW408.93 g/mol
LogP4.34
Rot. Bonds5

About 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (PubChem CID 162661645) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
PubChem CID162661645
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESC[C@@H]1CN(c2ccncc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIInChI=1S/C23H25ClN4O/c1-17-16-27(22-10-12-25-15-20(22)24)13-14-28(17)23(29)9-3-6-18-5-2-8-21-19(18)7-4-11-26-21/h2,4-5,7-8,10-12,15,17H,3,6,9,13-14,16H2,1H3/t17-/m1/s1
InChIKeyLSFWYDSWGFYERW-QGZVFWFLSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The IUPAC name of 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (CID 162661645) is 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.
What is the SMILES notation for 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The canonical SMILES for 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is C[C@@H]1CN(c2ccncc2Cl)CCN1C(=O)CCCc1cccc2ncccc12.
What is the InChIKey of 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The InChIKey is LSFWYDSWGFYERW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-17-16-27(22-10-12-25-15-20(22)24)13-14-28(17)23(29)9-3-6-18-5-2-8-21-19(18)7-4-11-26-21/h2,4-5,7-8,10-12,15,17H,3,6,9,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one has a molecular weight of 408.93 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is sourced from PubChem (CID 162661645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).