bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid

C29H22N4O4 — CID 121254644

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid
SMILESNC(=O)Nc1ccc2ccccc2c1Oc1ccnc(Nc2ccc(C(=O)O)cc2)c1.c1cc2ccc1-2
InChIInChI=1S/C23H18N4O4.C6H4/c24-23(30)27-19-10-7-14-3-1-2-4-18(14)21(19)31-17-11-12-25-20(13-17)26-16-8-5-15(6-9-16)22(28)29;1-2-6-4-3-5(1)6/h1-13H,(H,25,26)(H,28,29)(H3,24,27,30);1-4H
InChIKeyVEFJDIYTUXNEOI-UHFFFAOYSA-N
MW490.52 g/mol
LogP6.63
Rot. Bonds6

About bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid (PubChem CID 121254644) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid
PubChem CID121254644
Molecular FormulaC29H22N4O4
Molecular Weight490.52 g/mol
Exact Mass490.16
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid
SMILESNC(=O)Nc1ccc2ccccc2c1Oc1ccnc(Nc2ccc(C(=O)O)cc2)c1.c1cc2ccc1-2
InChIInChI=1S/C23H18N4O4.C6H4/c24-23(30)27-19-10-7-14-3-1-2-4-18(14)21(19)31-17-11-12-25-20(13-17)26-16-8-5-15(6-9-16)22(28)29;1-2-6-4-3-5(1)6/h1-13H,(H,25,26)(H,28,29)(H3,24,27,30);1-4H
InChIKeyVEFJDIYTUXNEOI-UHFFFAOYSA-N
XLogP6.63
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(naphthalen-2-ylamino)pyridine-4-carboxylic acid
CID 60726061
4-[[4-[(2-cyclopropyl-4-phenyl-1,3-thiazol-5-yl)oxy]-2-pyridinyl]amino]benzamide
CID 169196564
[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 122653084
N-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-4-methoxybenzamide
CID 10475851
tert-butyl N-[4-[[2-(3-carbamoyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750477
N-methyl-4-[[4-[[4-phenyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]benzamide
CID 169196487
2-amino-N-(4-naphthalen-2-yloxy-2-pyridinyl)acetamide
CID 146265187
4-[[4-[[2-(4-fluorophenyl)-6-methyl-3-pyridinyl]oxy]-2-pyridinyl]amino]benzamide
CID 68852389
tert-butyl N-[4-[[2-(3,5-dimethylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750480
4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117072918
4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]benzoic acid
CID 59374146
4-isoquinolin-1-yloxybenzoic acid
CID 80505375

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid (CID 121254644) is bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid is NC(=O)Nc1ccc2ccccc2c1Oc1ccnc(Nc2ccc(C(=O)O)cc2)c1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid?
The InChIKey is VEFJDIYTUXNEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4.C6H4/c24-23(30)27-19-10-7-14-3-1-2-4-18(14)21(19)31-17-11-12-25-20(13-17)26-16-8-5-15(6-9-16)22(28)29;1-2-6-4-3-5(1)6/h1-13H,(H,25,26)(H,28,29)(H3,24,27,30);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid has a molecular weight of 490.52 g/mol, XLogP of 6.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[4-[2-(carbamoylamino)naphthalen-1-yl]oxy-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 121254644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).