1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol

C25H30Cl2N2O — CID 2836211

IUPAC1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
SMILESCC12CCC(CN(CC(O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C1)C2(C)C
InChIInChI=1S/C25H30Cl2N2O/c1-24(2)16-8-9-25(24,3)15-28(12-16)13-19(30)14-29-22-6-4-17(26)10-20(22)21-11-18(27)5-7-23(21)29/h4-7,10-11,16,19,30H,8-9,12-15H2,1-3H3
InChIKeyIVFYNVUWEOJAST-UHFFFAOYSA-N
MW445.43 g/mol
LogP6.22
Rot. Bonds4

About 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol

1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol (PubChem CID 2836211) has the molecular formula C25H30Cl2N2O and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
PubChem CID2836211
Molecular FormulaC25H30Cl2N2O
Molecular Weight445.43 g/mol
Exact Mass444.17
IUPAC Name1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
SMILESCC12CCC(CN(CC(O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C1)C2(C)C
InChIInChI=1S/C25H30Cl2N2O/c1-24(2)16-8-9-25(24,3)15-28(12-16)13-19(30)14-29-22-6-4-17(26)10-20(22)21-11-18(27)5-7-23(21)29/h4-7,10-11,16,19,30H,8-9,12-15H2,1-3H3
InChIKeyIVFYNVUWEOJAST-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol?
The IUPAC name of 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol (CID 2836211) is 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol.
What is the SMILES notation for 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol?
The canonical SMILES for 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol is CC12CCC(CN(CC(O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C1)C2(C)C.
What is the InChIKey of 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol?
The InChIKey is IVFYNVUWEOJAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O/c1-24(2)16-8-9-25(24,3)15-28(12-16)13-19(30)14-29-22-6-4-17(26)10-20(22)21-11-18(27)5-7-23(21)29/h4-7,10-11,16,19,30H,8-9,12-15H2,1-3H3.
What are the key properties of 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol?
1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol has a molecular weight of 445.43 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dichlorocarbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol is sourced from PubChem (CID 2836211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).