(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C20H32N4O2 — CID 110201268

IUPAC(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cnn(CCC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C20H32N4O2/c1-16-14-22-23(15-16)13-10-19(25)24-12-7-3-2-6-11-21-20(26)17-8-4-5-9-18(17)24/h14-15,17-18H,2-13H2,1H3,(H,21,26)/t17-,18+/m1/s1
InChIKeyONNQAAAJDBZWRC-MSOLQXFVSA-N
MW360.50 g/mol
LogP2.66
Rot. Bonds3

About (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201268) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201268
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cnn(CCC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C20H32N4O2/c1-16-14-22-23(15-16)13-10-19(25)24-12-7-3-2-6-11-21-20(26)17-8-4-5-9-18(17)24/h14-15,17-18H,2-13H2,1H3,(H,21,26)/t17-,18+/m1/s1
InChIKeyONNQAAAJDBZWRC-MSOLQXFVSA-N
XLogP2.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201268) is (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1cnn(CCC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is ONNQAAAJDBZWRC-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-16-14-22-23(15-16)13-10-19(25)24-12-7-3-2-6-11-21-20(26)17-8-4-5-9-18(17)24/h14-15,17-18H,2-13H2,1H3,(H,21,26)/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 360.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).