(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C25H24ClN3O — CID 45209803

IUPAC(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4ncccc4c3)N3CCC[C@@]123
InChIInChI=1S/C25H24ClN3O/c26-21-6-1-4-17(12-21)15-28-16-20-14-23(29-11-3-9-25(20,29)24(28)30)19-7-8-22-18(13-19)5-2-10-27-22/h1-2,4-8,10,12-13,20,23H,3,9,11,14-16H2/t20-,23-,25-/m0/s1
InChIKeyZPQMNCZFGDALJL-OPHFCASCSA-N
MW417.94 g/mol
LogP4.83
Rot. Bonds3

About (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 45209803) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID45209803
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4ncccc4c3)N3CCC[C@@]123
InChIInChI=1S/C25H24ClN3O/c26-21-6-1-4-17(12-21)15-28-16-20-14-23(29-11-3-9-25(20,29)24(28)30)19-7-8-22-18(13-19)5-2-10-27-22/h1-2,4-8,10,12-13,20,23H,3,9,11,14-16H2/t20-,23-,25-/m0/s1
InChIKeyZPQMNCZFGDALJL-OPHFCASCSA-N
XLogP4.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 45209803) is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4ncccc4c3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is ZPQMNCZFGDALJL-OPHFCASCSA-N. The full InChI is InChI=1S/C25H24ClN3O/c26-21-6-1-4-17(12-21)15-28-16-20-14-23(29-11-3-9-25(20,29)24(28)30)19-7-8-22-18(13-19)5-2-10-27-22/h1-2,4-8,10,12-13,20,23H,3,9,11,14-16H2/t20-,23-,25-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 417.94 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-quinolin-6-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 45209803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).