1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea

C27H29N5O — CID 11004681

IUPAC1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(Nc1cccc(CN2CCC(Cc3ccccc3)CC2)c1)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C27H29N5O/c33-27(30-25-9-10-26-23(17-25)18-28-31-26)29-24-8-4-7-22(16-24)19-32-13-11-21(12-14-32)15-20-5-2-1-3-6-20/h1-10,16-18,21H,11-15,19H2,(H,28,31)(H2,29,30,33)
InChIKeyVHWQFOSMMBMAQY-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.66
Rot. Bonds6

About 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea

1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea (PubChem CID 11004681) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea
PubChem CID11004681
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(Nc1cccc(CN2CCC(Cc3ccccc3)CC2)c1)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C27H29N5O/c33-27(30-25-9-10-26-23(17-25)18-28-31-26)29-24-8-4-7-22(16-24)19-32-13-11-21(12-14-32)15-20-5-2-1-3-6-20/h1-10,16-18,21H,11-15,19H2,(H,28,31)(H2,29,30,33)
InChIKeyVHWQFOSMMBMAQY-UHFFFAOYSA-N
XLogP5.66
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
A-795614
CID 11451659
1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16748249
1-{[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749350
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea (CID 11004681) is 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea is O=C(Nc1cccc(CN2CCC(Cc3ccccc3)CC2)c1)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea?
The InChIKey is VHWQFOSMMBMAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(30-25-9-10-26-23(17-25)18-28-31-26)29-24-8-4-7-22(16-24)19-32-13-11-21(12-14-32)15-20-5-2-1-3-6-20/h1-10,16-18,21H,11-15,19H2,(H,28,31)(H2,29,30,33).
What are the key properties of 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea?
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea has a molecular weight of 439.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 11004681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).