3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

C22H31ClN4O — CID 133110734

IUPAC3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@@H]2CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]2CCCO)CC1
InChIInChI=1S/C22H31ClN4O/c1-25-10-12-26(13-11-25)21-7-9-27(16-17(21)3-2-14-28)22-6-8-24-20-5-4-18(23)15-19(20)22/h4-6,8,15,17,21,28H,2-3,7,9-14,16H2,1H3/t17-,21+/m0/s1
InChIKeyJVZHHOSSBFNUIF-LAUBAEHRSA-N
MW402.97 g/mol
LogP3.10
Rot. Bonds5

About 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (PubChem CID 133110734) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
PubChem CID133110734
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@@H]2CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]2CCCO)CC1
InChIInChI=1S/C22H31ClN4O/c1-25-10-12-26(13-11-25)21-7-9-27(16-17(21)3-2-14-28)22-6-8-24-20-5-4-18(23)15-19(20)22/h4-6,8,15,17,21,28H,2-3,7,9-14,16H2,1H3/t17-,21+/m0/s1
InChIKeyJVZHHOSSBFNUIF-LAUBAEHRSA-N
XLogP3.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (CID 133110734) is 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is CN1CCN([C@@H]2CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]2CCCO)CC1.
What is the InChIKey of 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The InChIKey is JVZHHOSSBFNUIF-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H31ClN4O/c1-25-10-12-26(13-11-25)21-7-9-27(16-17(21)3-2-14-28)22-6-8-24-20-5-4-18(23)15-19(20)22/h4-6,8,15,17,21,28H,2-3,7,9-14,16H2,1H3/t17-,21+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol has a molecular weight of 402.97 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 133110734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).