(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H28N4O2 — CID 110201237

IUPAC(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H28N4O2/c1-21-16(10-12-20-21)18(24)22-13-7-3-2-6-11-19-17(23)14-8-4-5-9-15(14)22/h10,12,14-15H,2-9,11,13H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyPGCDPWKTQCVCJA-CABCVRRESA-N
MW332.45 g/mol
LogP2.11
Rot. Bonds1

About (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201237) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201237
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H28N4O2/c1-21-16(10-12-20-21)18(24)22-13-7-3-2-6-11-19-17(23)14-8-4-5-9-15(14)22/h10,12,14-15H,2-9,11,13H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyPGCDPWKTQCVCJA-CABCVRRESA-N
XLogP2.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.11
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[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201237) is (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is PGCDPWKTQCVCJA-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N4O2/c1-21-16(10-12-20-21)18(24)22-13-7-3-2-6-11-19-17(23)14-8-4-5-9-15(14)22/h10,12,14-15H,2-9,11,13H2,1H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(2-methylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 332.45 g/mol, XLogP of 2.11, 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[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).