3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

C19H30Cl2N4O — CID 72880230

IUPAC3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@H]2CCN(Cc3c(Cl)cncc3Cl)C[C@H]2CCCO)CC1
InChIInChI=1S/C19H30Cl2N4O/c1-23-6-8-25(9-7-23)19-4-5-24(13-15(19)3-2-10-26)14-16-17(20)11-22-12-18(16)21/h11-12,15,19,26H,2-10,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyWJBFBEFPHOHEAP-BEFAXECRSA-N
MW401.38 g/mol
LogP2.60
Rot. Bonds6

About 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (PubChem CID 72880230) has the molecular formula C19H30Cl2N4O and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
PubChem CID72880230
Molecular FormulaC19H30Cl2N4O
Molecular Weight401.38 g/mol
Exact Mass400.18
IUPAC Name3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@H]2CCN(Cc3c(Cl)cncc3Cl)C[C@H]2CCCO)CC1
InChIInChI=1S/C19H30Cl2N4O/c1-23-6-8-25(9-7-23)19-4-5-24(13-15(19)3-2-10-26)14-16-17(20)11-22-12-18(16)21/h11-12,15,19,26H,2-10,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyWJBFBEFPHOHEAP-BEFAXECRSA-N
XLogP2.60
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (CID 72880230) is 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is CN1CCN([C@H]2CCN(Cc3c(Cl)cncc3Cl)C[C@H]2CCCO)CC1.
What is the InChIKey of 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The InChIKey is WJBFBEFPHOHEAP-BEFAXECRSA-N. The full InChI is InChI=1S/C19H30Cl2N4O/c1-23-6-8-25(9-7-23)19-4-5-24(13-15(19)3-2-10-26)14-16-17(20)11-22-12-18(16)21/h11-12,15,19,26H,2-10,13-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol has a molecular weight of 401.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).