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

C29H31N5O — CID 16749568

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1Cc1ccccc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C29H31N5O/c35-29(32-27-10-5-11-28-26(27)19-31-33-28)30-18-21-12-13-25(34-23-8-4-9-24(34)15-14-23)17-22(21)16-20-6-2-1-3-7-20/h1-3,5-7,10-13,17,19,23-24H,4,8-9,14-16,18H2,(H,31,33)(H2,30,32,35)/t23-,24+
InChIKeyNNLLVESVSSYGMW-PSWAGMNNSA-N
MW465.60 g/mol
LogP6.00
Rot. Bonds6

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

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749568) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749568
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1Cc1ccccc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C29H31N5O/c35-29(32-27-10-5-11-28-26(27)19-31-33-28)30-18-21-12-13-25(34-23-8-4-9-24(34)15-14-23)17-22(21)16-20-6-2-1-3-7-20/h1-3,5-7,10-13,17,19,23-24H,4,8-9,14-16,18H2,(H,31,33)(H2,30,32,35)/t23-,24+
InChIKeyNNLLVESVSSYGMW-PSWAGMNNSA-N
XLogP6.00
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749568) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-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-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1Cc1ccccc1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is NNLLVESVSSYGMW-PSWAGMNNSA-N. The full InChI is InChI=1S/C29H31N5O/c35-29(32-27-10-5-11-28-26(27)19-31-33-28)30-18-21-12-13-25(34-23-8-4-9-24(34)15-14-23)17-22(21)16-20-6-2-1-3-7-20/h1-3,5-7,10-13,17,19,23-24H,4,8-9,14-16,18H2,(H,31,33)(H2,30,32,35)/t23-,24+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 465.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).