tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate

C29H28N2O3 — CID 138964998

IUPACtert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CC(c1ccccc1)c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31(25-18-10-16-23-17-11-19-30-27(23)25)26(32)20-24(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19,24H,20H2,1-3H3
InChIKeyBUPGGKHKCBLLQF-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.73
Rot. Bonds5

About tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate

tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate (PubChem CID 138964998) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
PubChem CID138964998
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nametert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CC(c1ccccc1)c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31(25-18-10-16-23-17-11-19-30-27(23)25)26(32)20-24(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19,24H,20H2,1-3H3
InChIKeyBUPGGKHKCBLLQF-UHFFFAOYSA-N
XLogP6.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate
CID 15670906
tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
CID 15670869
(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
CID 71433211
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide
CID 165108357
tert-butyl 2-(aminomethyl)-3-quinolin-8-ylpropanoate
CID 103522381
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
2,3-dimethyl-2-(quinolin-8-ylmethyl)butanoic acid
CID 83149658
3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95134563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate?
The IUPAC name of tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate (CID 138964998) is tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate.
What is the SMILES notation for tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate?
The canonical SMILES for tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate is CC(C)(C)OC(=O)N(C(=O)CC(c1ccccc1)c1ccccc1)c1cccc2cccnc12.
What is the InChIKey of tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate?
The InChIKey is BUPGGKHKCBLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31(25-18-10-16-23-17-11-19-30-27(23)25)26(32)20-24(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19,24H,20H2,1-3H3.
What are the key properties of tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate?
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate has a molecular weight of 452.55 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate is sourced from PubChem (CID 138964998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).