N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide

C47H50N6O12 — CID 169146919

IUPACN-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
SMILESNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)-c2ccccc21
InChIInChI=1S/C47H50N6O12/c48-41(56)15-16-42(57)52-30-33-5-1-2-6-34(33)44-43(35-7-3-4-8-37(35)52)50-51-53(44)18-20-61-22-24-63-26-28-64-27-25-62-23-21-60-19-17-49-47(59)32-11-9-31(10-12-32)40-29-39(55)36-13-14-38(54)45(58)46(36)65-40/h1-14,29,54,58H,15-28,30H2,(H2,48,56)(H,49,59)
InChIKeyOUHWERUYOIYOAN-UHFFFAOYSA-N
MW890.95 g/mol
LogP4.42
Rot. Bonds23

About N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide

N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide (PubChem CID 169146919) has the molecular formula C47H50N6O12 and a molecular weight of 890.95 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
PubChem CID169146919
Molecular FormulaC47H50N6O12
Molecular Weight890.95 g/mol
Exact Mass890.35
IUPAC NameN-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
SMILESNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)-c2ccccc21
InChIInChI=1S/C47H50N6O12/c48-41(56)15-16-42(57)52-30-33-5-1-2-6-34(33)44-43(35-7-3-4-8-37(35)52)50-51-53(44)18-20-61-22-24-63-26-28-64-27-25-62-23-21-60-19-17-49-47(59)32-11-9-31(10-12-32)40-29-39(55)36-13-14-38(54)45(58)46(36)65-40/h1-14,29,54,58H,15-28,30H2,(H2,48,56)(H,49,59)
InChIKeyOUHWERUYOIYOAN-UHFFFAOYSA-N
XLogP4.42
TPSA240.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.95
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide (CID 169146919) is N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide is NC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)-c2ccccc21.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide?
The InChIKey is OUHWERUYOIYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N6O12/c48-41(56)15-16-42(57)52-30-33-5-1-2-6-34(33)44-43(35-7-3-4-8-37(35)52)50-51-53(44)18-20-61-22-24-63-26-28-64-27-25-62-23-21-60-19-17-49-47(59)32-11-9-31(10-12-32)40-29-39(55)36-13-14-38(54)45(58)46(36)65-40/h1-14,29,54,58H,15-28,30H2,(H2,48,56)(H,49,59).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide?
N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide has a molecular weight of 890.95 g/mol, XLogP of 4.42, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide is sourced from PubChem (CID 169146919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).