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

C26H31N3O4 — CID 135141810

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C26H31N3O4/c1-15(2)33-26(32)28-23-12-16(3)29(17(4)30)24-11-10-20(14-22(23)24)19-6-5-7-21(13-19)27-25(31)18-8-9-18/h5-7,10-11,13-16,18,23H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)/t16-,23+/m0/s1
InChIKeyUWTKGCYPNCLGIH-QMHKHESXSA-N
MW449.55 g/mol
LogP5.02
Rot. Bonds5

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

propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 135141810) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID135141810
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C26H31N3O4/c1-15(2)33-26(32)28-23-12-16(3)29(17(4)30)24-11-10-20(14-22(23)24)19-6-5-7-21(13-19)27-25(31)18-8-9-18/h5-7,10-11,13-16,18,23H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)/t16-,23+/m0/s1
InChIKeyUWTKGCYPNCLGIH-QMHKHESXSA-N
XLogP5.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135142210
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
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propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
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propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
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-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52933141
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
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propan-2-yl N-[(2S,4R)-1-acetyl-6-(1-benzofuran-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141885
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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
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 135141810) is propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3cccc(NC(=O)C4CC4)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-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is UWTKGCYPNCLGIH-QMHKHESXSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-15(2)33-26(32)28-23-12-16(3)29(17(4)30)24-11-10-20(14-22(23)24)19-6-5-7-21(13-19)27-25(31)18-8-9-18/h5-7,10-11,13-16,18,23H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)/t16-,23+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-1-acetyl-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 5.02, 5 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-6-[3-(cyclopropanecarbonylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 135141810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).