propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C27H35N3O4 — CID 135142210

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cccc(NC(=O)CC(C)C)c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C27H35N3O4/c1-16(2)12-26(32)28-22-9-7-8-20(14-22)21-10-11-25-23(15-21)24(29-27(33)34-17(3)4)13-18(5)30(25)19(6)31/h7-11,14-18,24H,12-13H2,1-6H3,(H,28,32)(H,29,33)/t18-,24+/m0/s1
InChIKeyXEUGVJBKAOPAOB-MHECFPHRSA-N
MW465.59 g/mol
LogP5.66
Rot. Bonds6

About propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 135142210) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID135142210
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cccc(NC(=O)CC(C)C)c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C27H35N3O4/c1-16(2)12-26(32)28-22-9-7-8-20(14-22)21-10-11-25-23(15-21)24(29-27(33)34-17(3)4)13-18(5)30(25)19(6)31/h7-11,14-18,24H,12-13H2,1-6H3,(H,28,32)(H,29,33)/t18-,24+/m0/s1
InChIKeyXEUGVJBKAOPAOB-MHECFPHRSA-N
XLogP5.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141810
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
propan-2-yl N-[1-acetyl-2-methyl-6-[4-[(propan-2-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 123333686
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
CID 140591772
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52935022
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791
N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 135142210) is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3cccc(NC(=O)CC(C)C)c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is XEUGVJBKAOPAOB-MHECFPHRSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-16(2)12-26(32)28-22-9-7-8-20(14-22)21-10-11-25-23(15-21)24(29-27(33)34-17(3)4)13-18(5)30(25)19(6)31/h7-11,14-18,24H,12-13H2,1-6H3,(H,28,32)(H,29,33)/t18-,24+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[3-(3-methylbutanoylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 135142210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).