N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine

C29H33N7O — CID 135820511

IUPACN-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
SMILESc1coc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C29H33N7O/c1-2-12-35(13-3-1)21-10-14-36(15-11-21)22-7-9-26-27(18-22)32-29(31-26)28-24-17-20(6-8-25(24)33-34-28)30-19-23-5-4-16-37-23/h4-9,16-18,21,30H,1-3,10-15,19H2,(H,31,32)(H,33,34)
InChIKeyCSJUXMSRJYHFAV-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.77
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine

N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine (PubChem CID 135820511) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
PubChem CID135820511
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC NameN-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
SMILESc1coc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C29H33N7O/c1-2-12-35(13-3-1)21-10-14-36(15-11-21)22-7-9-26-27(18-22)32-29(31-26)28-24-17-20(6-8-25(24)33-34-28)30-19-23-5-4-16-37-23/h4-9,16-18,21,30H,1-3,10-15,19H2,(H,31,32)(H,33,34)
InChIKeyCSJUXMSRJYHFAV-UHFFFAOYSA-N
XLogP5.77
TPSA89.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The IUPAC name of N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine (CID 135820511) is N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine is c1coc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The InChIKey is CSJUXMSRJYHFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-2-12-35(13-3-1)21-10-14-36(15-11-21)22-7-9-26-27(18-22)32-29(31-26)28-24-17-20(6-8-25(24)33-34-28)30-19-23-5-4-16-37-23/h4-9,16-18,21,30H,1-3,10-15,19H2,(H,31,32)(H,33,34).
What are the key properties of N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine has a molecular weight of 495.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine is sourced from PubChem (CID 135820511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).