N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide

C95H157N9O35 — CID 58107570

IUPACN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOC)COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)c(=O)oc2c1
InChIInChI=1S/C95H157N9O35/c1-5-104(6-2)82-15-14-81-72-85(93(110)139-86(81)73-82)91(109)103-95(76-136-26-19-87(107)97-21-28-115-36-40-121-44-42-117-32-30-111-3,77-137-27-20-88(108)98-22-29-116-37-41-122-48-51-126-56-59-130-61-60-127-53-52-123-45-43-118-33-31-112-4)75-135-25-18-83(105)8-7-23-113-34-38-119-46-49-124-54-57-128-62-64-131-66-68-133-70-71-134-69-67-132-65-63-129-58-55-125-50-47-120-39-35-114-24-17-84(106)16-13-79-9-11-80(12-10-79)74-138-92-89-90(100-78-99-89)101-94(96)102-92/h9-12,14-15,72-73,78H,5-8,13,16-71,74-77H2,1-4H3,(H,97,107)(H,98,108)(H,103,109)(H3,96,99,100,101,102)
InChIKeyUCWOBUGQFDXCSU-UHFFFAOYSA-N
MW1985.33 g/mol
LogP3.99
Rot. Bonds102

About N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide

N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide (PubChem CID 58107570) has the molecular formula C95H157N9O35 and a molecular weight of 1985.33 g/mol. Its IUPAC name is N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide
PubChem CID58107570
Molecular FormulaC95H157N9O35
Molecular Weight1985.33 g/mol
Exact Mass1984.08
IUPAC NameN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOC)COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)c(=O)oc2c1
InChIInChI=1S/C95H157N9O35/c1-5-104(6-2)82-15-14-81-72-85(93(110)139-86(81)73-82)91(109)103-95(76-136-26-19-87(107)97-21-28-115-36-40-121-44-42-117-32-30-111-3,77-137-27-20-88(108)98-22-29-116-37-41-122-48-51-126-56-59-130-61-60-127-53-52-123-45-43-118-33-31-112-4)75-135-25-18-83(105)8-7-23-113-34-38-119-46-49-124-54-57-128-62-64-131-66-68-133-70-71-134-69-67-132-65-63-129-58-55-125-50-47-120-39-35-114-24-17-84(106)16-13-79-9-11-80(12-10-79)74-138-92-89-90(100-78-99-89)101-94(96)102-92/h9-12,14-15,72-73,78H,5-8,13,16-71,74-77H2,1-4H3,(H,97,107)(H,98,108)(H,103,109)(H3,96,99,100,101,102)
InChIKeyUCWOBUGQFDXCSU-UHFFFAOYSA-N
XLogP3.99
TPSA493.81 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds102
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001985.33
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide (CID 58107570) is N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOC)COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)c(=O)oc2c1.
What is the InChIKey of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is UCWOBUGQFDXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H157N9O35/c1-5-104(6-2)82-15-14-81-72-85(93(110)139-86(81)73-82)91(109)103-95(76-136-26-19-87(107)97-21-28-115-36-40-121-44-42-117-32-30-111-3,77-137-27-20-88(108)98-22-29-116-37-41-122-48-51-126-56-59-130-61-60-127-53-52-123-45-43-118-33-31-112-4)75-135-25-18-83(105)8-7-23-113-34-38-119-46-49-124-54-57-128-62-64-131-66-68-133-70-71-134-69-67-132-65-63-129-58-55-125-50-47-120-39-35-114-24-17-84(106)16-13-79-9-11-80(12-10-79)74-138-92-89-90(100-78-99-89)101-94(96)102-92/h9-12,14-15,72-73,78H,5-8,13,16-71,74-77H2,1-4H3,(H,97,107)(H,98,108)(H,103,109)(H3,96,99,100,101,102).
What are the key properties of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 1985.33 g/mol, XLogP of 3.99, 102 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-7-(diethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 58107570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).