1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea

C30H33N5O — CID 16749569

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)cc3Cc3ccccc3)cccc21
InChIInChI=1S/C30H33N5O/c1-34-29-12-6-11-28(27(29)20-32-34)33-30(36)31-19-22-13-14-26(35-24-9-5-10-25(35)16-15-24)18-23(22)17-21-7-3-2-4-8-21/h2-4,6-8,11-14,18,20,24-25H,5,9-10,15-17,19H2,1H3,(H2,31,33,36)/t24-,25+
InChIKeyXUNMUXMUMCRUEK-PLQXJYEYSA-N
MW479.63 g/mol
LogP6.01
Rot. Bonds6

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 16749569) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID16749569
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)cc3Cc3ccccc3)cccc21
InChIInChI=1S/C30H33N5O/c1-34-29-12-6-11-28(27(29)20-32-34)33-30(36)31-19-22-13-14-26(35-24-9-5-10-25(35)16-15-24)18-23(22)17-21-7-3-2-4-8-21/h2-4,6-8,11-14,18,20,24-25H,5,9-10,15-17,19H2,1H3,(H2,31,33,36)/t24-,25+
InChIKeyXUNMUXMUMCRUEK-PLQXJYEYSA-N
XLogP6.01
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea (CID 16749569) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)cc3Cc3ccccc3)cccc21.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is XUNMUXMUMCRUEK-PLQXJYEYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-34-29-12-6-11-28(27(29)20-32-34)33-30(36)31-19-22-13-14-26(35-24-9-5-10-25(35)16-15-24)18-23(22)17-21-7-3-2-4-8-21/h2-4,6-8,11-14,18,20,24-25H,5,9-10,15-17,19H2,1H3,(H2,31,33,36)/t24-,25+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 479.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 16749569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).