5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid

C20H25BrN4O4 — CID 71526872

IUPAC5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)O)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-12-8-6-11(7-9-12)23-15-14-13(5-4-10-22-14)17(21)25-16(15)18(26)27/h4-5,10-12,23H,6-9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYHQIPJWJLPNAIY-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.34
Rot. Bonds4

About 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid

5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid (PubChem CID 71526872) has the molecular formula C20H25BrN4O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid
PubChem CID71526872
Molecular FormulaC20H25BrN4O4
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Name5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)O)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-12-8-6-11(7-9-12)23-15-14-13(5-4-10-22-14)17(21)25-16(15)18(26)27/h4-5,10-12,23H,6-9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYHQIPJWJLPNAIY-UHFFFAOYSA-N
XLogP4.34
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate
CID 71457347
Methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate
CID 71513527
5-Bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylic acid
CID 71513529
tert-butyl N-[4-[[5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carbonyl]amino]cyclohexyl]carbamate
CID 71515309
tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate
CID 71514899
2-(1-(Tert-butoxycarbonylamino)ethyl)-3-phenyl-1,5-naphthyridine-4-carboxylic acid
CID 58318627
2-[4-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenyl-1,6-naphthyridine-5-carboxylic acid
CID 58524920
7-Bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-2-ethyl-1,5-naphthyridine-3-carboxylic acid
CID 67948873
2-(4-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)-3-phenyl-1,6-naphthyridine-5-carboxylic acid
CID 68379332
Methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate
CID 71515308
Ethyl 3-amino-7-bromo-1,6-naphthyridine-2-carboxylate
CID 86726882
Ethyl 3-{[(benzyloxy)carbonyl]amino}-7-bromo-1,6-naphthyridine-2-carboxylate
CID 86726883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid?
The IUPAC name of 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid (CID 71526872) is 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid.
What is the SMILES notation for 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid?
The canonical SMILES for 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)O)nc(Br)c3cccnc23)CC1.
What is the InChIKey of 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid?
The InChIKey is YHQIPJWJLPNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-12-8-6-11(7-9-12)23-15-14-13(5-4-10-22-14)17(21)25-16(15)18(26)27/h4-5,10-12,23H,6-9H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid?
5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid has a molecular weight of 465.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid is sourced from PubChem (CID 71526872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).