tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate

C25H31ClN6O6 — CID 70874463

IUPACtert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(OC[C@H](O)CCn4cc([N+](=O)[O-])nc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H31ClN6O6/c1-25(2,3)38-24(34)30-12-10-29(11-13-30)21-7-4-17-14-19(5-6-20(17)27-21)37-16-18(33)8-9-31-15-22(32(35)36)28-23(31)26/h4-7,14-15,18,33H,8-13,16H2,1-3H3/t18-/m1/s1
InChIKeyAMVZREXJOJKZCK-GOSISDBHSA-N
MW547.01 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 70874463) has the molecular formula C25H31ClN6O6 and a molecular weight of 547.01 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate
PubChem CID70874463
Molecular FormulaC25H31ClN6O6
Molecular Weight547.01 g/mol
Exact Mass546.20
IUPAC Nametert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(OC[C@H](O)CCn4cc([N+](=O)[O-])nc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H31ClN6O6/c1-25(2,3)38-24(34)30-12-10-29(11-13-30)21-7-4-17-14-19(5-6-20(17)27-21)37-16-18(33)8-9-31-15-22(32(35)36)28-23(31)26/h4-7,14-15,18,33H,8-13,16H2,1-3H3/t18-/m1/s1
InChIKeyAMVZREXJOJKZCK-GOSISDBHSA-N
XLogP3.88
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 70873680
4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol
CID 70874641
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 86709368
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
CID 124887686
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
CID 123980748
tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
CID 70874289
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate (CID 70874463) is tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(OC[C@H](O)CCn4cc([N+](=O)[O-])nc4Cl)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is AMVZREXJOJKZCK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClN6O6/c1-25(2,3)38-24(34)30-12-10-29(11-13-30)21-7-4-17-14-19(5-6-20(17)27-21)37-16-18(33)8-9-31-15-22(32(35)36)28-23(31)26/h4-7,14-15,18,33H,8-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 547.01 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70874463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).