(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

C25H30Cl2N2O — CID 98671631

IUPAC(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H30Cl2N2O/c1-24(2)10-18-11-25(3,14-24)15-28(18)12-19(30)13-29-22-6-4-16(26)8-20(22)21-9-17(27)5-7-23(21)29/h4-9,18-19,30H,10-15H2,1-3H3/t18-,19+,25+/m0/s1
InChIKeyHBTAJJAUVNDCJS-OSWQYVSFSA-N
MW445.43 g/mol
LogP6.36
Rot. Bonds4

About (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (PubChem CID 98671631) has the molecular formula C25H30Cl2N2O and a molecular weight of 445.43 g/mol. Its IUPAC name is (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
PubChem CID98671631
Molecular FormulaC25H30Cl2N2O
Molecular Weight445.43 g/mol
Exact Mass444.17
IUPAC Name(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H30Cl2N2O/c1-24(2)10-18-11-25(3,14-24)15-28(18)12-19(30)13-29-22-6-4-16(26)8-20(22)21-9-17(27)5-7-23(21)29/h4-9,18-19,30H,10-15H2,1-3H3/t18-,19+,25+/m0/s1
InChIKeyHBTAJJAUVNDCJS-OSWQYVSFSA-N
XLogP6.36
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (CID 98671631) is (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is CC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.
What is the InChIKey of (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The InChIKey is HBTAJJAUVNDCJS-OSWQYVSFSA-N. The full InChI is InChI=1S/C25H30Cl2N2O/c1-24(2)10-18-11-25(3,14-24)15-28(18)12-19(30)13-29-22-6-4-16(26)8-20(22)21-9-17(27)5-7-23(21)29/h4-9,18-19,30H,10-15H2,1-3H3/t18-,19+,25+/m0/s1.
What are the key properties of (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol has a molecular weight of 445.43 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is sourced from PubChem (CID 98671631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).