[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

C20H24ClN5O2 — CID 168912170

IUPAC[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESCOc1ncc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1Cl
InChIInChI=1S/C20H24ClN5O2/c1-28-19-16(21)11-13(12-22-19)18-15-3-2-4-17(15)26(23-18)20(27)25-10-9-24-7-5-14(25)6-8-24/h11-12,14H,2-10H2,1H3
InChIKeyYZNKKWOLXDGKBF-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.84
Rot. Bonds2

About [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (PubChem CID 168912170) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
PubChem CID168912170
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESCOc1ncc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1Cl
InChIInChI=1S/C20H24ClN5O2/c1-28-19-16(21)11-13(12-22-19)18-15-3-2-4-17(15)26(23-18)20(27)25-10-9-24-7-5-14(25)6-8-24/h11-12,14H,2-10H2,1H3
InChIKeyYZNKKWOLXDGKBF-UHFFFAOYSA-N
XLogP2.84
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The IUPAC name of [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (CID 168912170) is [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.
What is the SMILES notation for [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The canonical SMILES for [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is COc1ncc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1Cl.
What is the InChIKey of [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The InChIKey is YZNKKWOLXDGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-28-19-16(21)11-13(12-22-19)18-15-3-2-4-17(15)26(23-18)20(27)25-10-9-24-7-5-14(25)6-8-24/h11-12,14H,2-10H2,1H3.
What are the key properties of [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone has a molecular weight of 401.90 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is sourced from PubChem (CID 168912170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).