tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate

C27H33N3O6 — CID 127024826

IUPACtert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CCc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C27H33N3O6/c1-17-5-6-18-15-19(24(33)28-11-13-29(14-12-28)26(35)36-27(2,3)4)7-10-22(18)30(17)25(34)21-9-8-20(31)16-23(21)32/h7-10,15-17,31-32H,5-6,11-14H2,1-4H3/t17-/m0/s1
InChIKeyMMLLULKUDKWCNR-KRWDZBQOSA-N
MW495.58 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate (PubChem CID 127024826) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate
PubChem CID127024826
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nametert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CCc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C27H33N3O6/c1-17-5-6-18-15-19(24(33)28-11-13-29(14-12-28)26(35)36-27(2,3)4)7-10-22(18)30(17)25(34)21-9-8-20(31)16-23(21)32/h7-10,15-17,31-32H,5-6,11-14H2,1-4H3/t17-/m0/s1
InChIKeyMMLLULKUDKWCNR-KRWDZBQOSA-N
XLogP3.77
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate (CID 127024826) is tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate is C[C@H]1CCc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(=O)c1ccc(O)cc1O.
What is the InChIKey of tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is MMLLULKUDKWCNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-17-5-6-18-15-19(24(33)28-11-13-29(14-12-28)26(35)36-27(2,3)4)7-10-22(18)30(17)25(34)21-9-8-20(31)16-23(21)32/h7-10,15-17,31-32H,5-6,11-14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-(2,4-dihydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 127024826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).