1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H33N3O2 — CID 85472286

IUPAC1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C3CCOCC3)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C26H33N3O2/c1-16-5-4-6-24(27-16)28-25-17(2)26(20-7-8-20)29(18(3)30)23-10-9-21(15-22(23)25)19-11-13-31-14-12-19/h4-6,9-10,15,17,19-20,25-26H,7-8,11-14H2,1-3H3,(H,27,28)/t17-,25-,26-/m1/s1
InChIKeyUGEKLCCANXSKPY-OJTSAMLISA-N
MW419.57 g/mol
LogP5.22
Rot. Bonds4

About 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 85472286) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID85472286
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C3CCOCC3)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C26H33N3O2/c1-16-5-4-6-24(27-16)28-25-17(2)26(20-7-8-20)29(18(3)30)23-10-9-21(15-22(23)25)19-11-13-31-14-12-19/h4-6,9-10,15,17,19-20,25-26H,7-8,11-14H2,1-3H3,(H,27,28)/t17-,25-,26-/m1/s1
InChIKeyUGEKLCCANXSKPY-OJTSAMLISA-N
XLogP5.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123625375
1-[(2S,3R)-2-cyclopropyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081586
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434912
1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl chloride
CID 118660093
(2S,3R)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081509
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660443
2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid
CID 90427728
tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 129081335
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123236683
6-[[(2S)-1-acetyl-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 144702048
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435420
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 85472286) is 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(C3CCOCC3)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is UGEKLCCANXSKPY-OJTSAMLISA-N. The full InChI is InChI=1S/C26H33N3O2/c1-16-5-4-6-24(27-16)28-25-17(2)26(20-7-8-20)29(18(3)30)23-10-9-21(15-22(23)25)19-11-13-31-14-12-19/h4-6,9-10,15,17,19-20,25-26H,7-8,11-14H2,1-3H3,(H,27,28)/t17-,25-,26-/m1/s1.
What are the key properties of 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 419.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 85472286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).