(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

C17H20N2O2 — CID 123395125

IUPAC(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=C2C1=CC1=C[C@@H]12)C(C)(C)C
InChIInChI=1S/C17H20N2O2/c1-17(2,3)14(16(21)18-4)19-15(20)11-6-5-10-12-7-9(12)8-13(10)11/h5-8,12,14H,1-4H3,(H,18,21)(H,19,20)/t12-,14+/m0/s1
InChIKeyHOQVXLLKWBSREY-GXTWGEPZSA-N
MW284.36 g/mol
LogP1.63
Rot. Bonds3

About (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (PubChem CID 123395125) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
PubChem CID123395125
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=C2C1=CC1=C[C@@H]12)C(C)(C)C
InChIInChI=1S/C17H20N2O2/c1-17(2,3)14(16(21)18-4)19-15(20)11-6-5-10-12-7-9(12)8-13(10)11/h5-8,12,14H,1-4H3,(H,18,21)(H,19,20)/t12-,14+/m0/s1
InChIKeyHOQVXLLKWBSREY-GXTWGEPZSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (CID 123395125) is (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is CNC(=O)[C@@H](NC(=O)C1=CC=C2C1=CC1=C[C@@H]12)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The InChIKey is HOQVXLLKWBSREY-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)14(16(21)18-4)19-15(20)11-6-5-10-12-7-9(12)8-13(10)11/h5-8,12,14H,1-4H3,(H,18,21)(H,19,20)/t12-,14+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is sourced from PubChem (CID 123395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).