1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H31N5O2 — CID 85472797

IUPAC1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2cnc(C)cn2)c2cc(N3CCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C23H31N5O2/c1-5-20-16(3)23(26-22-14-24-15(2)13-25-22)19-12-18(27-8-10-30-11-9-27)6-7-21(19)28(20)17(4)29/h6-7,12-14,16,20,23H,5,8-11H2,1-4H3,(H,25,26)/t16-,20-,23+/m0/s1
InChIKeyVTWWRHNDRIKYFQ-ITSWEJNFSA-N
MW409.53 g/mol
LogP3.56
Rot. Bonds4

About 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 85472797) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID85472797
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2cnc(C)cn2)c2cc(N3CCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C23H31N5O2/c1-5-20-16(3)23(26-22-14-24-15(2)13-25-22)19-12-18(27-8-10-30-11-9-27)6-7-21(19)28(20)17(4)29/h6-7,12-14,16,20,23H,5,8-11H2,1-4H3,(H,25,26)/t16-,20-,23+/m0/s1
InChIKeyVTWWRHNDRIKYFQ-ITSWEJNFSA-N
XLogP3.56
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
1-[(3R)-2-ethyl-3-methyl-6-morpholin-4-yl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135265109
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
1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701628
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199756
1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130191337
(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081556
1-acetyl-N,2-diethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660258
1-[(2S)-2-hydroxy-3-methyl-6-morpholin-4-yl-4-[1-(pyridin-2-ylmethyl)cyclopropyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 163498048
[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 90428512
tert-butyl 4-[(2S,3R)-1-acetyl-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylate
CID 129081311

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 85472797) is 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC[C@H]1[C@H](C)[C@@H](Nc2cnc(C)cn2)c2cc(N3CCOCC3)ccc2N1C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is VTWWRHNDRIKYFQ-ITSWEJNFSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-20-16(3)23(26-22-14-24-15(2)13-25-22)19-12-18(27-8-10-30-11-9-27)6-7-21(19)28(20)17(4)29/h6-7,12-14,16,20,23H,5,8-11H2,1-4H3,(H,25,26)/t16-,20-,23+/m0/s1.
What are the key properties of 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 85472797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).