(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C20H32N4O2 — CID 110201230

IUPAC(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cc(C)n(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C20H32N4O2/c1-15-13-16(2)24(22-15)14-19(25)23-12-8-4-3-7-11-21-20(26)17-9-5-6-10-18(17)23/h13,17-18H,3-12,14H2,1-2H3,(H,21,26)/t17-,18+/m1/s1
InChIKeyWBLLZVLIUFUUPI-MSOLQXFVSA-N
MW360.50 g/mol
LogP2.58
Rot. Bonds2

About (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201230) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201230
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cc(C)n(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C20H32N4O2/c1-15-13-16(2)24(22-15)14-19(25)23-12-8-4-3-7-11-21-20(26)17-9-5-6-10-18(17)23/h13,17-18H,3-12,14H2,1-2H3,(H,21,26)/t17-,18+/m1/s1
InChIKeyWBLLZVLIUFUUPI-MSOLQXFVSA-N
XLogP2.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.58
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-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201230) is (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1cc(C)n(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is WBLLZVLIUFUUPI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15-13-16(2)24(22-15)14-19(25)23-12-8-4-3-7-11-21-20(26)17-9-5-6-10-18(17)23/h13,17-18H,3-12,14H2,1-2H3,(H,21,26)/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 360.50 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).