(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C25H27N3O — CID 133128743

IUPAC(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1cccc(-c2nc3cc(C)ccc3cc2CN2[C@@H]3CC[C@H]2CC(=O)NC3)c1
InChIInChI=1S/C25H27N3O/c1-16-4-3-5-19(10-16)25-20(12-18-7-6-17(2)11-23(18)27-25)15-28-21-8-9-22(28)14-26-24(29)13-21/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyAYBPABWSUXCEAT-FCHUYYIVSA-N
MW385.51 g/mol
LogP4.37
Rot. Bonds3

About (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133128743) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133128743
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1cccc(-c2nc3cc(C)ccc3cc2CN2[C@@H]3CC[C@H]2CC(=O)NC3)c1
InChIInChI=1S/C25H27N3O/c1-16-4-3-5-19(10-16)25-20(12-18-7-6-17(2)11-23(18)27-25)15-28-21-8-9-22(28)14-26-24(29)13-21/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyAYBPABWSUXCEAT-FCHUYYIVSA-N
XLogP4.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133128743) is (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1cccc(-c2nc3cc(C)ccc3cc2CN2[C@@H]3CC[C@H]2CC(=O)NC3)c1.
What is the InChIKey of (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is AYBPABWSUXCEAT-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H27N3O/c1-16-4-3-5-19(10-16)25-20(12-18-7-6-17(2)11-23(18)27-25)15-28-21-8-9-22(28)14-26-24(29)13-21/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,26,29)/t21-,22+/m0/s1.
What are the key properties of (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-[[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133128743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).