[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H23ClN4O4 — CID 16669235

IUPAC[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ncccc1C1(O)CC2CCC(C1)N2C(=O)c1ccc(Cn2cc(Cl)cn2)o1
InChIInChI=1S/C22H23ClN4O4/c1-30-20-18(3-2-8-24-20)22(29)9-15-4-5-16(10-22)27(15)21(28)19-7-6-17(31-19)13-26-12-14(23)11-25-26/h2-3,6-8,11-12,15-16,29H,4-5,9-10,13H2,1H3
InChIKeyZOCWVMPNYAOXAP-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.24
Rot. Bonds5

About [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 16669235) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID16669235
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ncccc1C1(O)CC2CCC(C1)N2C(=O)c1ccc(Cn2cc(Cl)cn2)o1
InChIInChI=1S/C22H23ClN4O4/c1-30-20-18(3-2-8-24-20)22(29)9-15-4-5-16(10-22)27(15)21(28)19-7-6-17(31-19)13-26-12-14(23)11-25-26/h2-3,6-8,11-12,15-16,29H,4-5,9-10,13H2,1H3
InChIKeyZOCWVMPNYAOXAP-UHFFFAOYSA-N
XLogP3.24
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 16669235) is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ncccc1C1(O)CC2CCC(C1)N2C(=O)c1ccc(Cn2cc(Cl)cn2)o1.
What is the InChIKey of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZOCWVMPNYAOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-30-20-18(3-2-8-24-20)22(29)9-15-4-5-16(10-22)27(15)21(28)19-7-6-17(31-19)13-26-12-14(23)11-25-26/h2-3,6-8,11-12,15-16,29H,4-5,9-10,13H2,1H3.
What are the key properties of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 442.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 16669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).