butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate

C24H30N4O3 — CID 145030639

IUPACbutyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C3CN3)cn1)C[C@H](C)N2C(C)=O
InChIInChI=1S/C24H30N4O3/c1-4-5-10-31-24(30)17-6-8-22-19(12-17)20(11-15(2)28(22)16(3)29)27-23-9-7-18(13-26-23)21-14-25-21/h6-9,12-13,15,20-21,25H,4-5,10-11,14H2,1-3H3,(H,26,27)/t15-,20+,21?/m0/s1
InChIKeyCVGUYWVQRCBDAW-XDJLXXALSA-N
MW422.53 g/mol
LogP3.98
Rot. Bonds7

About butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate

butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 145030639) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID145030639
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namebutyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C3CN3)cn1)C[C@H](C)N2C(C)=O
InChIInChI=1S/C24H30N4O3/c1-4-5-10-31-24(30)17-6-8-22-19(12-17)20(11-15(2)28(22)16(3)29)27-23-9-7-18(13-26-23)21-14-25-21/h6-9,12-13,15,20-21,25H,4-5,10-11,14H2,1-3H3,(H,26,27)/t15-,20+,21?/m0/s1
InChIKeyCVGUYWVQRCBDAW-XDJLXXALSA-N
XLogP3.98
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(2R,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 135259712
ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate
CID 66624855
1-[(2S,4R)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-(3H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 148785687
1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
6-[[1-acetyl-2-methyl-6-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 67205432
1-[(2S,4R)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[5-(morpholine-4-carbonyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71467941
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 66625594
[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid
CID 67207668
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135141497
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 145030639) is butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate is CCCCOC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C3CN3)cn1)C[C@H](C)N2C(C)=O.
What is the InChIKey of butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is CVGUYWVQRCBDAW-XDJLXXALSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-5-10-31-24(30)17-6-8-22-19(12-17)20(11-15(2)28(22)16(3)29)27-23-9-7-18(13-26-23)21-14-25-21/h6-9,12-13,15,20-21,25H,4-5,10-11,14H2,1-3H3,(H,26,27)/t15-,20+,21?/m0/s1.
What are the key properties of butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-acetyl-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 145030639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).