(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C23H27N5 — CID 70780001

IUPAC(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C23H27N5/c1-2-4-20(5-3-1)23-21(12-25-26-23)16-28-15-19-6-7-22(28)17-27(14-19)13-18-8-10-24-11-9-18/h1-5,8-12,19,22H,6-7,13-17H2,(H,25,26)/t19-,22+/m0/s1
InChIKeyGNTBITSSYFEIBE-SIKLNZKXSA-N
MW373.50 g/mol
LogP3.57
Rot. Bonds5

About (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70780001) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70780001
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C23H27N5/c1-2-4-20(5-3-1)23-21(12-25-26-23)16-28-15-19-6-7-22(28)17-27(14-19)13-18-8-10-24-11-9-18/h1-5,8-12,19,22H,6-7,13-17H2,(H,25,26)/t19-,22+/m0/s1
InChIKeyGNTBITSSYFEIBE-SIKLNZKXSA-N
XLogP3.57
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70780001) is (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1.
What is the InChIKey of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is GNTBITSSYFEIBE-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H27N5/c1-2-4-20(5-3-1)23-21(12-25-26-23)16-28-15-19-6-7-22(28)17-27(14-19)13-18-8-10-24-11-9-18/h1-5,8-12,19,22H,6-7,13-17H2,(H,25,26)/t19-,22+/m0/s1.
What are the key properties of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 373.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70780001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).