tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate

C34H39N3O6 — CID 58092822

IUPACtert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate
SMILESCOc1c(C(=O)NC2CCCC(CC(=O)OC(C)(C)C)C2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C34H39N3O6/c1-34(2,3)43-27(39)19-21-12-11-15-23(18-21)35-32(40)30-31(42-5)28-29(36(30)4)24-16-9-10-17-25(24)37(33(28)41)20-26(38)22-13-7-6-8-14-22/h6-10,13-14,16-17,21,23H,11-12,15,18-20H2,1-5H3,(H,35,40)
InChIKeyIHGZATOVAQJFLN-UHFFFAOYSA-N
MW585.70 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate

tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate (PubChem CID 58092822) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate
PubChem CID58092822
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Nametert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate
SMILESCOc1c(C(=O)NC2CCCC(CC(=O)OC(C)(C)C)C2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C34H39N3O6/c1-34(2,3)43-27(39)19-21-12-11-15-23(18-21)35-32(40)30-31(42-5)28-29(36(30)4)24-16-9-10-17-25(24)37(33(28)41)20-26(38)22-13-7-6-8-14-22/h6-10,13-14,16-17,21,23H,11-12,15,18-20H2,1-5H3,(H,35,40)
InChIKeyIHGZATOVAQJFLN-UHFFFAOYSA-N
XLogP5.41
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate (CID 58092822) is tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate is COc1c(C(=O)NC2CCCC(CC(=O)OC(C)(C)C)C2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.
What is the InChIKey of tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate?
The InChIKey is IHGZATOVAQJFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-34(2,3)43-27(39)19-21-12-11-15-23(18-21)35-32(40)30-31(42-5)28-29(36(30)4)24-16-9-10-17-25(24)37(33(28)41)20-26(38)22-13-7-6-8-14-22/h6-10,13-14,16-17,21,23H,11-12,15,18-20H2,1-5H3,(H,35,40).
What are the key properties of tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate?
tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate has a molecular weight of 585.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate is sourced from PubChem (CID 58092822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).