ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid

C20H19N3O4 — CID 142046963

IUPACethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid
SMILESCC.O=C(O)CCC(=O)Nc1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13
InChIInChI=1S/C18H13N3O4.C2H6/c22-14(6-7-15(23)24)19-9-4-5-10-11-2-1-3-12-16(11)17(13(10)8-9)20-21-18(12)25;1-2/h1-5,8H,6-7H2,(H,19,22)(H,21,25)(H,23,24);1-2H3
InChIKeyODJADWGGFOZNND-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.40
Rot. Bonds4

About ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid

ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid (PubChem CID 142046963) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid.

Molecular Properties

Compound Nameethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid
PubChem CID142046963
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Nameethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid
SMILESCC.O=C(O)CCC(=O)Nc1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13
InChIInChI=1S/C18H13N3O4.C2H6/c22-14(6-7-15(23)24)19-9-4-5-10-11-2-1-3-12-16(11)17(13(10)8-9)20-21-18(12)25;1-2/h1-5,8H,6-7H2,(H,19,22)(H,21,25)(H,23,24);1-2H3
InChIKeyODJADWGGFOZNND-UHFFFAOYSA-N
XLogP3.40
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid
CID 135489511
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
4-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]butanamide
CID 88999580
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725

Frequently Asked Questions

What is the IUPAC name of ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid?
The IUPAC name of ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid (CID 142046963) is ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid.
What is the SMILES notation for ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid?
The canonical SMILES for ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid is CC.O=C(O)CCC(=O)Nc1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13.
What is the InChIKey of ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid?
The InChIKey is ODJADWGGFOZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4.C2H6/c22-14(6-7-15(23)24)19-9-4-5-10-11-2-1-3-12-16(11)17(13(10)8-9)20-21-18(12)25;1-2/h1-5,8H,6-7H2,(H,19,22)(H,21,25)(H,23,24);1-2H3.
What are the key properties of ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid?
ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid is sourced from PubChem (CID 142046963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).