2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile

C28H27N3O2 — CID 176503891

IUPAC2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2cccc3cc(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)ccc23)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,17-29)21-9-6-18(7-10-21)24-5-3-4-19-14-20(8-13-25(19)24)27(33)31-22-11-12-23(31)16-30-26(32)15-22/h3-10,13-14,22-23H,11-12,15-16H2,1-2H3,(H,30,32)/t22-,23+/m1/s1
InChIKeyAECBQUCFVMGTBF-PKTZIBPZSA-N
MW437.54 g/mol
LogP4.80
Rot. Bonds3

About 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile (PubChem CID 176503891) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile
PubChem CID176503891
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2cccc3cc(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)ccc23)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,17-29)21-9-6-18(7-10-21)24-5-3-4-19-14-20(8-13-25(19)24)27(33)31-22-11-12-23(31)16-30-26(32)15-22/h3-10,13-14,22-23H,11-12,15-16H2,1-2H3,(H,30,32)/t22-,23+/m1/s1
InChIKeyAECBQUCFVMGTBF-PKTZIBPZSA-N
XLogP4.80
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile (CID 176503891) is 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2cccc3cc(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)ccc23)cc1.
What is the InChIKey of 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile?
The InChIKey is AECBQUCFVMGTBF-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-28(2,17-29)21-9-6-18(7-10-21)24-5-3-4-19-14-20(8-13-25(19)24)27(33)31-22-11-12-23(31)16-30-26(32)15-22/h3-10,13-14,22-23H,11-12,15-16H2,1-2H3,(H,30,32)/t22-,23+/m1/s1.
What are the key properties of 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile has a molecular weight of 437.54 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 176503891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).