tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate

C25H34N2O3 — CID 123380315

IUPACtert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3CCOC(C)(C)C3)cc2n1
InChIInChI=1S/C25H34N2O3/c1-17(26-23(28)30-24(2,3)4)21-12-11-20-10-9-18(15-22(20)27-21)7-8-19-13-14-29-25(5,6)16-19/h7-12,15,17,19H,13-14,16H2,1-6H3,(H,26,28)
InChIKeyLLQSXXJCQSLXPW-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.04
Rot. Bonds4

About tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate (PubChem CID 123380315) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate
PubChem CID123380315
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3CCOC(C)(C)C3)cc2n1
InChIInChI=1S/C25H34N2O3/c1-17(26-23(28)30-24(2,3)4)21-12-11-20-10-9-18(15-22(20)27-21)7-8-19-13-14-29-25(5,6)16-19/h7-12,15,17,19H,13-14,16H2,1-6H3,(H,26,28)
InChIKeyLLQSXXJCQSLXPW-UHFFFAOYSA-N
XLogP6.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
CID 118175765
[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
CID 123459002
methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 130196108
ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
CID 146244883
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123780275
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706092
tert-butyl N-[1-(7-bromonaphthalen-2-yl)ethyl]carbamate;1-ethenyl-4-methoxycyclohexane-1-carboxylic acid;ethyl 1-ethenyl-4-methoxycyclohexane-1-carboxylate;4-methoxy-1-[(E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid
CID 161139510
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227359
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
tert-butyl N-[1-(1,8-naphthyridin-2-yl)ethyl]carbamate
CID 57185264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate (CID 123380315) is tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3CCOC(C)(C)C3)cc2n1.
What is the InChIKey of tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate?
The InChIKey is LLQSXXJCQSLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17(26-23(28)30-24(2,3)4)21-12-11-20-10-9-18(15-22(20)27-21)7-8-19-13-14-29-25(5,6)16-19/h7-12,15,17,19H,13-14,16H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate has a molecular weight of 410.56 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 123380315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).