6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one

C21H27ClN2O — CID 98089157

IUPAC6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C21H27ClN2O/c1-13-17(19(25)16-7-14(22)5-6-18(16)23-13)10-24-12-21(4)9-15(24)8-20(2,3)11-21/h5-7,15H,8-12H2,1-4H3,(H,23,25)/t15-,21+/m0/s1
InChIKeyYMBMBLLMGQWUAL-YCRPNKLZSA-N
MW358.91 g/mol
LogP4.89
Rot. Bonds2

About 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one

6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (PubChem CID 98089157) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
PubChem CID98089157
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C21H27ClN2O/c1-13-17(19(25)16-7-14(22)5-6-18(16)23-13)10-24-12-21(4)9-15(24)8-20(2,3)11-21/h5-7,15H,8-12H2,1-4H3,(H,23,25)/t15-,21+/m0/s1
InChIKeyYMBMBLLMGQWUAL-YCRPNKLZSA-N
XLogP4.89
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (CID 98089157) is 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is Cc1[nH]c2ccc(Cl)cc2c(=O)c1CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The InChIKey is YMBMBLLMGQWUAL-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-13-17(19(25)16-7-14(22)5-6-18(16)23-13)10-24-12-21(4)9-15(24)8-20(2,3)11-21/h5-7,15H,8-12H2,1-4H3,(H,23,25)/t15-,21+/m0/s1.
What are the key properties of 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one has a molecular weight of 358.91 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 98089157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).