methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate

C23H26N2O5 — CID 58376046

IUPACmethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)C2
InChIInChI=1S/C23H26N2O5/c1-23(2)14-18-10-9-17(20(26)29-3)13-19(18)25(21(23)27)12-11-24-22(28)30-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyPYBPXAQIFQDNDF-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.31
Rot. Bonds6

About methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate (PubChem CID 58376046) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
PubChem CID58376046
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)C2
InChIInChI=1S/C23H26N2O5/c1-23(2)14-18-10-9-17(20(26)29-3)13-19(18)25(21(23)27)12-11-24-22(28)30-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyPYBPXAQIFQDNDF-UHFFFAOYSA-N
XLogP3.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
CID 67331335
[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
CID 175266176
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 123860804
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
CID 174609105
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate (CID 58376046) is methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate is COC(=O)c1ccc2c(c1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)C2.
What is the InChIKey of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate?
The InChIKey is PYBPXAQIFQDNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-23(2)14-18-10-9-17(20(26)29-3)13-19(18)25(21(23)27)12-11-24-22(28)30-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28).
What are the key properties of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate?
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate is sourced from PubChem (CID 58376046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).