2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid

C20H21N3O5 — CID 119220455

IUPAC2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)CCCCC3)cc1
InChIInChI=1S/C20H21N3O5/c24-17(25)11-21-18(26)12-6-8-14(9-7-12)22-19(27)15-10-13-4-2-1-3-5-16(13)23-20(15)28/h6-10H,1-5,11H2,(H,21,26)(H,22,27)(H,23,28)(H,24,25)
InChIKeyBTLUBVGPWNXLST-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.71
Rot. Bonds5

About 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid

2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 119220455) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID119220455
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)CCCCC3)cc1
InChIInChI=1S/C20H21N3O5/c24-17(25)11-21-18(26)12-6-8-14(9-7-12)22-19(27)15-10-13-4-2-1-3-5-16(13)23-20(15)28/h6-10H,1-5,11H2,(H,21,26)(H,22,27)(H,23,28)(H,24,25)
InChIKeyBTLUBVGPWNXLST-UHFFFAOYSA-N
XLogP1.71
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038
5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690723
2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)carbamoyl]phenoxy]acetic acid
CID 167920704
N-(3-chloro-4-fluorophenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 56921801
2-oxo-N-[3-(1,2,4-triazol-4-yl)phenyl]-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 16672857
2-[3-[[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246485
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
N-(2,4-dichlorophenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 66495696
N-[(4-methylphenyl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 66495254
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
N-[2-(cycloheptylamino)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 119621149
N-(2-amino-2-phenylethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119529374

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid (CID 119220455) is 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)CCCCC3)cc1.
What is the InChIKey of 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is BTLUBVGPWNXLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-17(25)11-21-18(26)12-6-8-14(9-7-12)22-19(27)15-10-13-4-2-1-3-5-16(13)23-20(15)28/h6-10H,1-5,11H2,(H,21,26)(H,22,27)(H,23,28)(H,24,25).
What are the key properties of 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 119220455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).