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

C21H27BrN4O4 — CID 71515308

IUPACmethyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27BrN4O4/c1-21(2,3)30-20(28)25-13-9-7-12(8-10-13)24-16-15-14(6-5-11-23-15)18(22)26-17(16)19(27)29-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,25,28)
InChIKeyXYOJODZDQMBKRQ-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.43
Rot. Bonds4

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

methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate (PubChem CID 71515308) has the molecular formula C21H27BrN4O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate
PubChem CID71515308
Molecular FormulaC21H27BrN4O4
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Namemethyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27BrN4O4/c1-21(2,3)30-20(28)25-13-9-7-12(8-10-13)24-16-15-14(6-5-11-23-15)18(22)26-17(16)19(27)29-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,25,28)
InChIKeyXYOJODZDQMBKRQ-UHFFFAOYSA-N
XLogP4.43
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
CID 45376310
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376580
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376708
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
Benzyl {7-bromo-2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]quinolin-3-yl}carbamate
CID 86726911
benzyl N-[7-bromo-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 129214197
benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 140647747
benzyl N-[7-bromo-2-[[4-[(5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 144668511
[[5-Bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]methyl acetate
CID 45376309

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate (CID 71515308) is methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(Br)c2cccnc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate?
The InChIKey is XYOJODZDQMBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4/c1-21(2,3)30-20(28)25-13-9-7-12(8-10-13)24-16-15-14(6-5-11-23-15)18(22)26-17(16)19(27)29-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,25,28).
What are the key properties of methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate?
methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 71515308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).