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

C25H34ClN5O3 — CID 52933141

IUPACpropan-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
SMILESCC(=O)N1c2ccc(-c3cnc(N4CCCCC4)nc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.Cl
InChIInChI=1S/C25H33N5O3.ClH/c1-16(2)33-25(32)28-22-12-17(3)30(18(4)31)23-9-8-19(13-21(22)23)20-14-26-24(27-15-20)29-10-6-5-7-11-29;/h8-9,13-17,22H,5-7,10-12H2,1-4H3,(H,28,32);1H/t17-,22+;/m1./s1
InChIKeyUGPWGGZLYLAHOI-YITVUBHWSA-N
MW488.03 g/mol
LogP4.88
Rot. Bonds4

About 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

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 (PubChem CID 52933141) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID52933141
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Namepropan-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
SMILESCC(=O)N1c2ccc(-c3cnc(N4CCCCC4)nc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.Cl
InChIInChI=1S/C25H33N5O3.ClH/c1-16(2)33-25(32)28-22-12-17(3)30(18(4)31)23-9-8-19(13-21(22)23)20-14-26-24(27-15-20)29-10-6-5-7-11-29;/h8-9,13-17,22H,5-7,10-12H2,1-4H3,(H,28,32);1H/t17-,22+;/m1./s1
InChIKeyUGPWGGZLYLAHOI-YITVUBHWSA-N
XLogP4.88
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52933389
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
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-[(2R,4S)-1-acetyl-2-methyl-6-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932913
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
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-(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-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
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
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 123529211
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(-c3cnc(N4CCCCC4)nc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.Cl.
What is the InChIKey of 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?
The InChIKey is UGPWGGZLYLAHOI-YITVUBHWSA-N. The full InChI is InChI=1S/C25H33N5O3.ClH/c1-16(2)33-25(32)28-22-12-17(3)30(18(4)31)23-9-8-19(13-21(22)23)20-14-26-24(27-15-20)29-10-6-5-7-11-29;/h8-9,13-17,22H,5-7,10-12H2,1-4H3,(H,28,32);1H/t17-,22+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 488.03 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52933141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).