(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol

C22H26Cl2N2O — CID 7371788

IUPAC(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)CN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C22H26Cl2N2O/c1-14-7-15(2)11-25(10-14)12-18(27)13-26-21-5-3-16(23)8-19(21)20-9-17(24)4-6-22(20)26/h3-6,8-9,14-15,18,27H,7,10-13H2,1-2H3/t14-,15-,18-/m0/s1
InChIKeyCWVBPMKCELIABZ-MPGHIAIKSA-N
MW405.37 g/mol
LogP5.44
Rot. Bonds4

About (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 7371788) has the molecular formula C22H26Cl2N2O and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID7371788
Molecular FormulaC22H26Cl2N2O
Molecular Weight405.37 g/mol
Exact Mass404.14
IUPAC Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)CN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C22H26Cl2N2O/c1-14-7-15(2)11-25(10-14)12-18(27)13-26-21-5-3-16(23)8-19(21)20-9-17(24)4-6-22(20)26/h3-6,8-9,14-15,18,27H,7,10-13H2,1-2H3/t14-,15-,18-/m0/s1
InChIKeyCWVBPMKCELIABZ-MPGHIAIKSA-N
XLogP5.44
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 7371788) is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1C[C@H](C)CN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.
What is the InChIKey of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is CWVBPMKCELIABZ-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H26Cl2N2O/c1-14-7-15(2)11-25(10-14)12-18(27)13-26-21-5-3-16(23)8-19(21)20-9-17(24)4-6-22(20)26/h3-6,8-9,14-15,18,27H,7,10-13H2,1-2H3/t14-,15-,18-/m0/s1.
What are the key properties of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 405.37 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7371788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).