1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea

C27H29N5O — CID 11091447

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea
SMILESO=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c33-27(29-24-11-10-22-18-28-31-26(22)17-24)30-25-9-5-4-8-23(25)19-32-14-12-21(13-15-32)16-20-6-2-1-3-7-20/h1-11,17-18,21H,12-16,19H2,(H,28,31)(H2,29,30,33)
InChIKeyCVKJENRAWSRXRF-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.66
Rot. Bonds6

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea (PubChem CID 11091447) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea
PubChem CID11091447
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea
SMILESO=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c33-27(29-24-11-10-22-18-28-31-26(22)17-24)30-25-9-5-4-8-23(25)19-32-14-12-21(13-15-32)16-20-6-2-1-3-7-20/h1-11,17-18,21H,12-16,19H2,(H,28,31)(H2,29,30,33)
InChIKeyCVKJENRAWSRXRF-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea (CID 11091447) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea is O=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea?
The InChIKey is CVKJENRAWSRXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(29-24-11-10-22-18-28-31-26(22)17-24)30-25-9-5-4-8-23(25)19-32-14-12-21(13-15-32)16-20-6-2-1-3-7-20/h1-11,17-18,21H,12-16,19H2,(H,28,31)(H2,29,30,33).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-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-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(1H-indazol-6-yl)urea is sourced from PubChem (CID 11091447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).