(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H28N4O2 — CID 110199381

IUPAC(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cnc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C19H28N4O2/c1-14-12-21-16(13-20-14)19(25)23-11-6-4-3-5-10-22(2)18(24)15-8-7-9-17(15)23/h12-13,15,17H,3-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyDATGTHWLPJHHRU-WBVHZDCISA-N
MW344.46 g/mol
LogP2.43
Rot. Bonds1

About (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199381) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199381
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cnc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C19H28N4O2/c1-14-12-21-16(13-20-14)19(25)23-11-6-4-3-5-10-22(2)18(24)15-8-7-9-17(15)23/h12-13,15,17H,3-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyDATGTHWLPJHHRU-WBVHZDCISA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199381) is (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1cnc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is DATGTHWLPJHHRU-WBVHZDCISA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-12-21-16(13-20-14)19(25)23-11-6-4-3-5-10-22(2)18(24)15-8-7-9-17(15)23/h12-13,15,17H,3-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 344.46 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-(5-methylpyrazine-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).