1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea

C29H33N5O3 — CID 11249049

IUPAC1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn(CCCN3CCCC(CO)C3)nc2c1
InChIInChI=1S/C29H33N5O3/c35-21-22-6-4-15-33(19-22)16-5-17-34-20-23-9-10-25(18-28(23)32-34)31-29(36)30-24-11-13-27(14-12-24)37-26-7-2-1-3-8-26/h1-3,7-14,18,20,22,35H,4-6,15-17,19,21H2,(H2,30,31,36)
InChIKeyLDWUMNIIKQXNMZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.57
Rot. Bonds9

About 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea

1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11249049) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11249049
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn(CCCN3CCCC(CO)C3)nc2c1
InChIInChI=1S/C29H33N5O3/c35-21-22-6-4-15-33(19-22)16-5-17-34-20-23-9-10-25(18-28(23)32-34)31-29(36)30-24-11-13-27(14-12-24)37-26-7-2-1-3-8-26/h1-3,7-14,18,20,22,35H,4-6,15-17,19,21H2,(H2,30,31,36)
InChIKeyLDWUMNIIKQXNMZ-UHFFFAOYSA-N
XLogP5.57
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea (CID 11249049) is 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn(CCCN3CCCC(CO)C3)nc2c1.
What is the InChIKey of 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is LDWUMNIIKQXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c35-21-22-6-4-15-33(19-22)16-5-17-34-20-23-9-10-25(18-28(23)32-34)31-29(36)30-24-11-13-27(14-12-24)37-26-7-2-1-3-8-26/h1-3,7-14,18,20,22,35H,4-6,15-17,19,21H2,(H2,30,31,36).
What are the key properties of 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea?
1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 499.62 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11249049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).