N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

C70H82N12O12 — CID 137133247

IUPACN-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C70H82N12O12/c1-80-30-32-82(33-31-80)55-45-59(67-62(46-55)78-69(79-67)54-14-19-60-61(44-54)77-68(76-60)51-10-15-56(83)16-11-51)70(88)75-22-29-81(27-20-63(84)71-23-34-89-38-40-91-36-25-73-65(86)47-93-57-17-12-49-6-2-4-8-52(49)42-57)28-21-64(85)72-24-35-90-39-41-92-37-26-74-66(87)48-94-58-18-13-50-7-3-5-9-53(50)43-58/h2-19,42-46,83H,20-41,47-48H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyYMIXKSPOLIMTCQ-UHFFFAOYSA-N
MW1283.50 g/mol
LogP6.04
Rot. Bonds37

About N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 137133247) has the molecular formula C70H82N12O12 and a molecular weight of 1283.50 g/mol. Its IUPAC name is N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID137133247
Molecular FormulaC70H82N12O12
Molecular Weight1283.50 g/mol
Exact Mass1282.62
IUPAC NameN-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C70H82N12O12/c1-80-30-32-82(33-31-80)55-45-59(67-62(46-55)78-69(79-67)54-14-19-60-61(44-54)77-68(76-60)51-10-15-56(83)16-11-51)70(88)75-22-29-81(27-20-63(84)71-23-34-89-38-40-91-36-25-73-65(86)47-93-57-17-12-49-6-2-4-8-52(49)42-57)28-21-64(85)72-24-35-90-39-41-92-37-26-74-66(87)48-94-58-18-13-50-7-3-5-9-53(50)43-58/h2-19,42-46,83H,20-41,47-48H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyYMIXKSPOLIMTCQ-UHFFFAOYSA-N
XLogP6.04
TPSA288.19 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.50
LogP ≤ 56.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 137133247) is N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is CN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4ccccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is YMIXKSPOLIMTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N12O12/c1-80-30-32-82(33-31-80)55-45-59(67-62(46-55)78-69(79-67)54-14-19-60-61(44-54)77-68(76-60)51-10-15-56(83)16-11-51)70(88)75-22-29-81(27-20-63(84)71-23-34-89-38-40-91-36-25-73-65(86)47-93-57-17-12-49-6-2-4-8-52(49)42-57)28-21-64(85)72-24-35-90-39-41-92-37-26-74-66(87)48-94-58-18-13-50-7-3-5-9-53(50)43-58/h2-19,42-46,83H,20-41,47-48H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79).
What are the key properties of N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 1283.50 g/mol, XLogP of 6.04, 37 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-[2-[2-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137133247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).