4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine

C43H49N9O2 — CID 118710799

IUPAC4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C43H49N9O2/c1-48-14-16-49(17-15-48)12-2-3-13-52-40-10-4-30(42-44-36-8-6-32(28-38(36)46-42)50-18-22-53-23-19-50)26-34(40)35-27-31(5-11-41(35)52)43-45-37-9-7-33(29-39(37)47-43)51-20-24-54-25-21-51/h4-11,26-29H,2-3,12-25H2,1H3,(H,44,46)(H,45,47)
InChIKeyHHNKNOPIOKMPSB-UHFFFAOYSA-N
MW723.93 g/mol
LogP6.58
Rot. Bonds9

About 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine

4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine (PubChem CID 118710799) has the molecular formula C43H49N9O2 and a molecular weight of 723.93 g/mol. Its IUPAC name is 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
PubChem CID118710799
Molecular FormulaC43H49N9O2
Molecular Weight723.93 g/mol
Exact Mass723.40
IUPAC Name4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C43H49N9O2/c1-48-14-16-49(17-15-48)12-2-3-13-52-40-10-4-30(42-44-36-8-6-32(28-38(36)46-42)50-18-22-53-23-19-50)26-34(40)35-27-31(5-11-41(35)52)43-45-37-9-7-33(29-39(37)47-43)51-20-24-54-25-21-51/h4-11,26-29H,2-3,12-25H2,1H3,(H,44,46)(H,45,47)
InChIKeyHHNKNOPIOKMPSB-UHFFFAOYSA-N
XLogP6.58
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.93
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine (CID 118710799) is 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine is CN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1.
What is the InChIKey of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The InChIKey is HHNKNOPIOKMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N9O2/c1-48-14-16-49(17-15-48)12-2-3-13-52-40-10-4-30(42-44-36-8-6-32(28-38(36)46-42)50-18-22-53-23-19-50)26-34(40)35-27-31(5-11-41(35)52)43-45-37-9-7-33(29-39(37)47-43)51-20-24-54-25-21-51/h4-11,26-29H,2-3,12-25H2,1H3,(H,44,46)(H,45,47).
What are the key properties of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine has a molecular weight of 723.93 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine is sourced from PubChem (CID 118710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).