tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid

C32H36N4O6 — CID 66892968

IUPACtert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid
SMILESCOc1c(C(=O)N2CCC(N(C(=O)O)C(C)(C)C)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C32H36N4O6/c1-32(2,3)36(31(40)41)21-15-17-34(18-16-21)30(39)27-28(42-5)25-26(33(27)4)22-13-9-10-14-23(22)35(29(25)38)19-24(37)20-11-7-6-8-12-20/h6-14,21H,15-19H2,1-5H3,(H,40,41)
InChIKeyJUQDUBJSHQQALE-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid

tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid (PubChem CID 66892968) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid
PubChem CID66892968
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Nametert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid
SMILESCOc1c(C(=O)N2CCC(N(C(=O)O)C(C)(C)C)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C32H36N4O6/c1-32(2,3)36(31(40)41)21-15-17-34(18-16-21)30(39)27-28(42-5)25-26(33(27)4)22-13-9-10-14-23(22)35(29(25)38)19-24(37)20-11-7-6-8-12-20/h6-14,21H,15-19H2,1-5H3,(H,40,41)
InChIKeyJUQDUBJSHQQALE-UHFFFAOYSA-N
XLogP4.77
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N,1-dimethyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 158000445
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 66893184
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893183
N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893032
N-(2-aminocyclohexyl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893035
tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate
CID 58092822
N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 58092879
3-methoxy-1-methyl-N-[3-(methylamino)propyl]-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 70973256
N-[1-(2-hydroxyacetyl)piperidin-4-yl]-3-methoxy-N-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 91159683
3-methoxy-N-[1-(2-methoxyacetyl)piperidin-4-yl]-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 143856764
3-ethoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbaldehyde
CID 88591959
N-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3-methoxy-N-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 121267614

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid (CID 66892968) is tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid is COc1c(C(=O)N2CCC(N(C(=O)O)C(C)(C)C)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.
What is the InChIKey of tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid?
The InChIKey is JUQDUBJSHQQALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-32(2,3)36(31(40)41)21-15-17-34(18-16-21)30(39)27-28(42-5)25-26(33(27)4)22-13-9-10-14-23(22)35(29(25)38)19-24(37)20-11-7-6-8-12-20/h6-14,21H,15-19H2,1-5H3,(H,40,41).
What are the key properties of tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid?
tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid has a molecular weight of 572.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66892968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).