tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate

C27H35N3O4 — CID 129145057

IUPACtert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(CC(=O)NCCNC(=O)OC(C)(C)C)cc3)cc2CC[C@@H]1C
InChIInChI=1S/C27H35N3O4/c1-18-6-9-23-17-22(12-13-24(23)30(18)19(2)31)21-10-7-20(8-11-21)16-25(32)28-14-15-29-26(33)34-27(3,4)5/h7-8,10-13,17-18H,6,9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t18-/m0/s1
InChIKeyWCOHGGUELBNQBX-SFHVURJKSA-N
MW465.59 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate (PubChem CID 129145057) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate
PubChem CID129145057
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nametert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(CC(=O)NCCNC(=O)OC(C)(C)C)cc3)cc2CC[C@@H]1C
InChIInChI=1S/C27H35N3O4/c1-18-6-9-23-17-22(12-13-24(23)30(18)19(2)31)21-10-7-20(8-11-21)16-25(32)28-14-15-29-26(33)34-27(3,4)5/h7-8,10-13,17-18H,6,9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t18-/m0/s1
InChIKeyWCOHGGUELBNQBX-SFHVURJKSA-N
XLogP4.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate with MolForge

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Related Compounds

1-[(2S)-6-[4-(aminomethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71291078
1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123143174
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]-N-(2-hydroxyethyl)acetamide
CID 129145256
tert-butyl N-[2-[[(2S,4R)-1-acetyl-6-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxoethyl]carbamate
CID 90364805
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
[(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 135259711
1-[6-[5-(aminomethyl)thiophen-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 162374448
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
tert-butyl N-[2-[[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetyl]amino]ethyl]carbamate
CID 14884400
5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
CID 129145250
1-(2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 162374357
methyl 6-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 129145240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate (CID 129145057) is tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate is CC(=O)N1c2ccc(-c3ccc(CC(=O)NCCNC(=O)OC(C)(C)C)cc3)cc2CC[C@@H]1C.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate?
The InChIKey is WCOHGGUELBNQBX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-6-9-23-17-22(12-13-24(23)30(18)19(2)31)21-10-7-20(8-11-21)16-25(32)28-14-15-29-26(33)34-27(3,4)5/h7-8,10-13,17-18H,6,9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t18-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 129145057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).