(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23ClN4O3 — CID 70709532

IUPAC(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C16H23ClN4O3/c1-24-7-6-21-14-3-2-12(16(21)23)9-19(11-14)15(22)4-5-20-10-13(17)8-18-20/h8,10,12,14H,2-7,9,11H2,1H3/t12-,14+/m0/s1
InChIKeyLSBLVLOTCUYGLJ-GXTWGEPZSA-N
MW354.84 g/mol
LogP1.02
Rot. Bonds6

About (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70709532) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70709532
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C16H23ClN4O3/c1-24-7-6-21-14-3-2-12(16(21)23)9-19(11-14)15(22)4-5-20-10-13(17)8-18-20/h8,10,12,14H,2-7,9,11H2,1H3/t12-,14+/m0/s1
InChIKeyLSBLVLOTCUYGLJ-GXTWGEPZSA-N
XLogP1.02
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70709532) is (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2.
What is the InChIKey of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LSBLVLOTCUYGLJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-24-7-6-21-14-3-2-12(16(21)23)9-19(11-14)15(22)4-5-20-10-13(17)8-18-20/h8,10,12,14H,2-7,9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.84 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70709532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).