N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide

C43H62N6O14 — CID 177070313

IUPACN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])ccc4o3)c(=O)oc2c1
InChIInChI=1S/C43H62N6O14/c1-3-49(4-2)36-7-5-34-31-37(43(51)63-40(34)33-36)42-47-38-32-35(6-8-39(38)62-42)41(50)45-9-11-52-13-15-54-17-19-56-21-23-58-25-27-60-29-30-61-28-26-59-24-22-57-20-18-55-16-14-53-12-10-46-48-44/h5-8,31-33H,3-4,9-30H2,1-2H3,(H,45,50)
InChIKeyVHRWJZVNRDEXSY-UHFFFAOYSA-N
MW887.00 g/mol
LogP4.65
Rot. Bonds38

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide (PubChem CID 177070313) has the molecular formula C43H62N6O14 and a molecular weight of 887.00 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
PubChem CID177070313
Molecular FormulaC43H62N6O14
Molecular Weight887.00 g/mol
Exact Mass886.43
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])ccc4o3)c(=O)oc2c1
InChIInChI=1S/C43H62N6O14/c1-3-49(4-2)36-7-5-34-31-37(43(51)63-40(34)33-36)42-47-38-32-35(6-8-39(38)62-42)41(50)45-9-11-52-13-15-54-17-19-56-21-23-58-25-27-60-29-30-61-28-26-59-24-22-57-20-18-55-16-14-53-12-10-46-48-44/h5-8,31-33H,3-4,9-30H2,1-2H3,(H,45,50)
InChIKeyVHRWJZVNRDEXSY-UHFFFAOYSA-N
XLogP4.65
TPSA229.64 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155086966
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
CID 171460419
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzamide
CID 161343746
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2'-cyano-2-[7-(diethylamino)-2-oxochromen-3-yl]-7-(dimethylamino)-1'-oxospiro[chromene-4,3'-isoindole]-5'-carboxamide
CID 146671831
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
2-N,7-N-bis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-9H-fluorene-2,7-dicarboxamide
CID 175531818
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
7-(diethylamino)-3-(1,3,4-oxadiazol-2-yl)chromen-2-one
CID 10708251
N-(2-methoxyethyl)-2-(6-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134799855
N-[2-(2-azidoethoxy)ethyl]benzamide
CID 156666189

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide (CID 177070313) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide is CCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])ccc4o3)c(=O)oc2c1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VHRWJZVNRDEXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N6O14/c1-3-49(4-2)36-7-5-34-31-37(43(51)63-40(34)33-36)42-47-38-32-35(6-8-39(38)62-42)41(50)45-9-11-52-13-15-54-17-19-56-21-23-58-25-27-60-29-30-61-28-26-59-24-22-57-20-18-55-16-14-53-12-10-46-48-44/h5-8,31-33H,3-4,9-30H2,1-2H3,(H,45,50).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide?
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 887.00 g/mol, XLogP of 4.65, 38 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 177070313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).