(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C17H26N4O2 — CID 110199287

IUPAC(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-20-15(9-11-19-20)17(23)21-12-5-3-2-4-10-18-16(22)13-7-6-8-14(13)21/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyJHLBGPLRAACJMP-KGLIPLIRSA-N
MW318.42 g/mol
LogP1.72
Rot. Bonds1

About (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199287) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199287
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-20-15(9-11-19-20)17(23)21-12-5-3-2-4-10-18-16(22)13-7-6-8-14(13)21/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyJHLBGPLRAACJMP-KGLIPLIRSA-N
XLogP1.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199287) is (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is JHLBGPLRAACJMP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-20-15(9-11-19-20)17(23)21-12-5-3-2-4-10-18-16(22)13-7-6-8-14(13)21/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 318.42 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).