1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea

C29H38N8O — CID 135819982

IUPAC1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38)
InChIKeySMWFHLHWOOWYAP-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.48
Rot. Bonds4

About 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea

1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea (PubChem CID 135819982) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
PubChem CID135819982
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38)
InChIKeySMWFHLHWOOWYAP-UHFFFAOYSA-N
XLogP5.48
TPSA104.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea (CID 135819982) is 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea is CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1.
What is the InChIKey of 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?
The InChIKey is SMWFHLHWOOWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38).
What are the key properties of 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?
1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea has a molecular weight of 514.68 g/mol, XLogP of 5.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea is sourced from PubChem (CID 135819982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).