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

C28H38N4O4 — CID 90364805

IUPACtert-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
SMILESCC(=O)N1c2ccc(-c3ccc(CN(C)C)cc3)cc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C28H38N4O4/c1-18-14-24(30-26(34)16-29-27(35)36-28(3,4)5)23-15-22(12-13-25(23)32(18)19(2)33)21-10-8-20(9-11-21)17-31(6)7/h8-13,15,18,24H,14,16-17H2,1-7H3,(H,29,35)(H,30,34)/t18-,24+/m0/s1
InChIKeyNBOOHPRWLPWFTB-MHECFPHRSA-N
MW494.64 g/mol
LogP4.24
Rot. Bonds6

About 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

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 (PubChem CID 90364805) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90364805
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-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
SMILESCC(=O)N1c2ccc(-c3ccc(CN(C)C)cc3)cc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C28H38N4O4/c1-18-14-24(30-26(34)16-29-27(35)36-28(3,4)5)23-15-22(12-13-25(23)32(18)19(2)33)21-10-8-20(9-11-21)17-31(6)7/h8-13,15,18,24H,14,16-17H2,1-7H3,(H,29,35)(H,30,34)/t18-,24+/m0/s1
InChIKeyNBOOHPRWLPWFTB-MHECFPHRSA-N
XLogP4.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
CID 67198769
[(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
N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
CID 90667454
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
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123501858
[(2S,4R)-1-acetyl-6-[1-[2-[benzyl(methyl)amino]ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123392730
tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
CID 52934788
methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 159668328
2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932681
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52935667
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(-c3ccc(CN(C)C)cc3)cc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is NBOOHPRWLPWFTB-MHECFPHRSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18-14-24(30-26(34)16-29-27(35)36-28(3,4)5)23-15-22(12-13-25(23)32(18)19(2)33)21-10-8-20(9-11-21)17-31(6)7/h8-13,15,18,24H,14,16-17H2,1-7H3,(H,29,35)(H,30,34)/t18-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).