CID 159237171

C79H77BrClN17O14 — CID 159237171

IUPAC—
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccncc12.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NN)c5cnccc5n4)cc3)cc2)no1.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NNC(=O)OC(C)(C)C)c5cnccc5n4)cc3)cc2)no1.Cl.[2H]N.[2H]O
InChIInChI=1S/C32H30N6O6.C27H22N6O4.C20H19BrN4O3.ClH.H3N.H2O/c1-32(2,3)43-31(41)37-36-29(39)24-16-27(35-26-13-14-34-17-25(24)26)21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-15-23(44-38-28)18-42-30(40)33-4;1-29-27(35)36-15-20-12-25(33-37-20)19-8-4-17(5-9-19)16-2-6-18(7-3-16)24-13-21(26(34)32-28)22-14-30-11-10-23(22)31-24;1-20(2,3)28-19(27)25-24-18(26)14-10-17(12-4-6-13(21)7-5-12)23-16-8-9-22-11-15(14)16;;;/h5-17H,18H2,1-4H3,(H,33,40)(H,36,39)(H,37,41);2-14H,15,28H2,1H3,(H,29,35)(H,32,34);4-11H,1-3H3,(H,24,26)(H,25,27);1H;1H3;1H2/i/hD2
InChIKeyZFZLDLDZCRRBOE-ZSJDYOACSA-N
MW1605.96 g/mol
LogP13.71
Rot. Bonds14

About CID 159237171

CID 159237171 (PubChem CID 159237171) has the molecular formula C79H77BrClN17O14 and a molecular weight of 1605.96 g/mol.

Molecular Properties

Compound NameCID 159237171
PubChem CID159237171
Molecular FormulaC79H77BrClN17O14
Molecular Weight1605.96 g/mol
Exact Mass1603.48
IUPAC Name—
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccncc12.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NN)c5cnccc5n4)cc3)cc2)no1.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NNC(=O)OC(C)(C)C)c5cnccc5n4)cc3)cc2)no1.Cl.[2H]N.[2H]O
InChIInChI=1S/C32H30N6O6.C27H22N6O4.C20H19BrN4O3.ClH.H3N.H2O/c1-32(2,3)43-31(41)37-36-29(39)24-16-27(35-26-13-14-34-17-25(24)26)21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-15-23(44-38-28)18-42-30(40)33-4;1-29-27(35)36-15-20-12-25(33-37-20)19-8-4-17(5-9-19)16-2-6-18(7-3-16)24-13-21(26(34)32-28)22-14-30-11-10-23(22)31-24;1-20(2,3)28-19(27)25-24-18(26)14-10-17(12-4-6-13(21)7-5-12)23-16-8-9-22-11-15(14)16;;;/h5-17H,18H2,1-4H3,(H,33,40)(H,36,39)(H,37,41);2-14H,15,28H2,1H3,(H,29,35)(H,32,34);4-11H,1-3H3,(H,24,26)(H,25,27);1H;1H3;1H2/i/hD2
InChIKeyZFZLDLDZCRRBOE-ZSJDYOACSA-N
XLogP13.71
TPSA462.54 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.96
LogP ≤ 513.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157297035
CID 157297035
ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol
CID 144674831
1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 118558363
acetaldehyde;2-[4-[4-[3-(methylamino)propoxy]phenyl]phenyl]-1,6-naphthyridine-4-carbohydrazide
CID 144674882
2-[4-[4-[5-(2-formylpiperidine-1-carbonyl)-1,2-oxazol-3-yl]phenyl]phenyl]-1,6-naphthyridine-4-carbohydrazide;methanol
CID 144675128
N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]-2-methylpropanamide
CID 77105303
N-[[3-[4-[4-(4-formyl-1,6-naphthyridin-2-yl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]acetamide;methylhydrazine
CID 144674994
N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide
CID 77105490
N-[2-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]-2-oxoethyl]methanesulfonamide
CID 161000215
N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide
CID 77105680
2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid
CID 90304545
2-[4-[2-[4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-1,6-naphthyridine-4-carbohydrazide
CID 90304471

Frequently Asked Questions

What is the IUPAC name of CID 159237171?
The IUPAC name of CID 159237171 (CID 159237171) is not available.
What is the SMILES notation for CID 159237171?
The canonical SMILES for CID 159237171 is CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccncc12.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NN)c5cnccc5n4)cc3)cc2)no1.CNC(=O)OCc1cc(-c2ccc(-c3ccc(-c4cc(C(=O)NNC(=O)OC(C)(C)C)c5cnccc5n4)cc3)cc2)no1.Cl.[2H]N.[2H]O.
What is the InChIKey of CID 159237171?
The InChIKey is ZFZLDLDZCRRBOE-ZSJDYOACSA-N. The full InChI is InChI=1S/C32H30N6O6.C27H22N6O4.C20H19BrN4O3.ClH.H3N.H2O/c1-32(2,3)43-31(41)37-36-29(39)24-16-27(35-26-13-14-34-17-25(24)26)21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-15-23(44-38-28)18-42-30(40)33-4;1-29-27(35)36-15-20-12-25(33-37-20)19-8-4-17(5-9-19)16-2-6-18(7-3-16)24-13-21(26(34)32-28)22-14-30-11-10-23(22)31-24;1-20(2,3)28-19(27)25-24-18(26)14-10-17(12-4-6-13(21)7-5-12)23-16-8-9-22-11-15(14)16;;;/h5-17H,18H2,1-4H3,(H,33,40)(H,36,39)(H,37,41);2-14H,15,28H2,1H3,(H,29,35)(H,32,34);4-11H,1-3H3,(H,24,26)(H,25,27);1H;1H3;1H2/i/hD2.
What are the key properties of CID 159237171?
CID 159237171 has a molecular weight of 1605.96 g/mol, XLogP of 13.71, 14 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159237171 is sourced from PubChem (CID 159237171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).