N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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

C68H80N14O12 — CID 137133249

IUPACN-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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)COc3ccc4cnccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4cnccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C68H80N14O12/c1-80-26-28-82(29-27-80)53-41-57(65-60(42-53)78-67(79-65)50-6-11-58-59(40-50)77-66(76-58)47-2-7-54(83)8-3-47)68(88)75-18-25-81(23-14-61(84)71-19-30-89-34-36-91-32-21-73-63(86)45-93-55-9-4-51-43-69-16-12-48(51)38-55)24-15-62(85)72-20-31-90-35-37-92-33-22-74-64(87)46-94-56-10-5-52-44-70-17-13-49(52)39-56/h2-13,16-17,38-44,83H,14-15,18-37,45-46H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyKTNYUSFJPBSNGK-UHFFFAOYSA-N
MW1285.47 g/mol
LogP4.83
Rot. Bonds37

About N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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-isoquinolin-6-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 137133249) has the molecular formula C68H80N14O12 and a molecular weight of 1285.47 g/mol. Its IUPAC name is N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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-isoquinolin-6-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 CID137133249
Molecular FormulaC68H80N14O12
Molecular Weight1285.47 g/mol
Exact Mass1284.61
IUPAC NameN-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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)COc3ccc4cnccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4cnccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C68H80N14O12/c1-80-26-28-82(29-27-80)53-41-57(65-60(42-53)78-67(79-65)50-6-11-58-59(40-50)77-66(76-58)47-2-7-54(83)8-3-47)68(88)75-18-25-81(23-14-61(84)71-19-30-89-34-36-91-32-21-73-63(86)45-93-55-9-4-51-43-69-16-12-48(51)38-55)24-15-62(85)72-20-31-90-35-37-92-33-22-74-64(87)46-94-56-10-5-52-44-70-17-13-49(52)39-56/h2-13,16-17,38-44,83H,14-15,18-37,45-46H2,1H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,77)(H,78,79)
InChIKeyKTNYUSFJPBSNGK-UHFFFAOYSA-N
XLogP4.83
TPSA313.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.47
LogP ≤ 54.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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-isoquinolin-6-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-isoquinolin-6-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 137133249) is N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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-isoquinolin-6-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-isoquinolin-6-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)COc3ccc4cnccc4c3)CCC(=O)NCCOCCOCCNC(=O)COc3ccc4cnccc4c3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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 KTNYUSFJPBSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N14O12/c1-80-26-28-82(29-27-80)53-41-57(65-60(42-53)78-67(79-65)50-6-11-58-59(40-50)77-66(76-58)47-2-7-54(83)8-3-47)68(88)75-18-25-81(23-14-61(84)71-19-30-89-34-36-91-32-21-73-63(86)45-93-55-9-4-51-43-69-16-12-48(51)38-55)24-15-62(85)72-20-31-90-35-37-92-33-22-74-64(87)46-94-56-10-5-52-44-70-17-13-49(52)39-56/h2-13,16-17,38-44,83H,14-15,18-37,45-46H2,1H3,(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-isoquinolin-6-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-isoquinolin-6-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 1285.47 g/mol, XLogP of 4.83, 37 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-[2-[2-[2-[(2-isoquinolin-6-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 137133249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).