1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

C27H33N5O3 — CID 40779579

IUPAC1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C27H33N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22-/m0/s1
InChIKeyOPHCTELYWHVPHM-BWAGFHJFSA-N
MW475.59 g/mol
LogP4.10
Rot. Bonds7

About 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 40779579) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID40779579
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C27H33N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22-/m0/s1
InChIKeyOPHCTELYWHVPHM-BWAGFHJFSA-N
XLogP4.10
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 40779579) is 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3ccccc3)n(C)n2)cc1OC.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is OPHCTELYWHVPHM-BWAGFHJFSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 475.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 40779579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).