1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea

C20H27N5O — CID 141133091

IUPAC1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea
SMILESO=C(Nc1ccc2c(cnn2[C@H]2CN3CCC2CC3)c1)NC1CCCC1
InChIInChI=1S/C20H27N5O/c26-20(22-16-3-1-2-4-16)23-17-5-6-18-15(11-17)12-21-25(18)19-13-24-9-7-14(19)8-10-24/h5-6,11-12,14,16,19H,1-4,7-10,13H2,(H2,22,23,26)/t19-/m0/s1
InChIKeyXPOCKVXKDGVYAT-IBGZPJMESA-N
MW353.47 g/mol
LogP3.37
Rot. Bonds3

About 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea

1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea (PubChem CID 141133091) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea
PubChem CID141133091
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea
SMILESO=C(Nc1ccc2c(cnn2[C@H]2CN3CCC2CC3)c1)NC1CCCC1
InChIInChI=1S/C20H27N5O/c26-20(22-16-3-1-2-4-16)23-17-5-6-18-15(11-17)12-21-25(18)19-13-24-9-7-14(19)8-10-24/h5-6,11-12,14,16,19H,1-4,7-10,13H2,(H2,22,23,26)/t19-/m0/s1
InChIKeyXPOCKVXKDGVYAT-IBGZPJMESA-N
XLogP3.37
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea?
The IUPAC name of 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea (CID 141133091) is 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea is O=C(Nc1ccc2c(cnn2[C@H]2CN3CCC2CC3)c1)NC1CCCC1.
What is the InChIKey of 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea?
The InChIKey is XPOCKVXKDGVYAT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N5O/c26-20(22-16-3-1-2-4-16)23-17-5-6-18-15(11-17)12-21-25(18)19-13-24-9-7-14(19)8-10-24/h5-6,11-12,14,16,19H,1-4,7-10,13H2,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea?
1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea has a molecular weight of 353.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]indazol-5-yl]-3-cyclopentylurea is sourced from PubChem (CID 141133091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).