4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide

C39H47N11O2 — CID 166963213

IUPAC4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCn7cc(CN8CCCC8)nn7)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C39H47N11O2/c1-47-18-20-49(21-19-47)31-11-13-34-36(25-31)44-39(42-34)29-10-12-33-35(24-29)43-38(41-33)28-7-4-8-32(23-28)52-22-5-9-37(51)40-14-6-17-50-27-30(45-46-50)26-48-15-2-3-16-48/h4,7-8,10-13,23-25,27H,2-3,5-6,9,14-22,26H2,1H3,(H,40,51)(H,41,43)(H,42,44)
InChIKeyNLQRWEIAFSFCAB-UHFFFAOYSA-N
MW701.88 g/mol
LogP5.08
Rot. Bonds14

About 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide

4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide (PubChem CID 166963213) has the molecular formula C39H47N11O2 and a molecular weight of 701.88 g/mol. Its IUPAC name is 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide.

Molecular Properties

Compound Name4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide
PubChem CID166963213
Molecular FormulaC39H47N11O2
Molecular Weight701.88 g/mol
Exact Mass701.39
IUPAC Name4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCn7cc(CN8CCCC8)nn7)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C39H47N11O2/c1-47-18-20-49(21-19-47)31-11-13-34-36(25-31)44-39(42-34)29-10-12-33-35(24-29)43-38(41-33)28-7-4-8-32(23-28)52-22-5-9-37(51)40-14-6-17-50-27-30(45-46-50)26-48-15-2-3-16-48/h4,7-8,10-13,23-25,27H,2-3,5-6,9,14-22,26H2,1H3,(H,40,51)(H,41,43)(H,42,44)
InChIKeyNLQRWEIAFSFCAB-UHFFFAOYSA-N
XLogP5.08
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.88
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide?
The IUPAC name of 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide (CID 166963213) is 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide.
What is the SMILES notation for 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide?
The canonical SMILES for 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCn7cc(CN8CCCC8)nn7)c6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide?
The InChIKey is NLQRWEIAFSFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N11O2/c1-47-18-20-49(21-19-47)31-11-13-34-36(25-31)44-39(42-34)29-10-12-33-35(24-29)43-38(41-33)28-7-4-8-32(23-28)52-22-5-9-37(51)40-14-6-17-50-27-30(45-46-50)26-48-15-2-3-16-48/h4,7-8,10-13,23-25,27H,2-3,5-6,9,14-22,26H2,1H3,(H,40,51)(H,41,43)(H,42,44).
What are the key properties of 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide?
4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide has a molecular weight of 701.88 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide is sourced from PubChem (CID 166963213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).