(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C26H30N4O3 — CID 90435255

IUPAC(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O
InChIInChI=1S/C26H30N4O3/c1-16-24(29-21-9-4-18(15-27)5-10-21)22-14-20(26(32)28-12-13-33-3)8-11-23(22)30(17(2)31)25(16)19-6-7-19/h4-5,8-11,14,16,19,24-25,29H,6-7,12-13H2,1-3H3,(H,28,32)/t16-,24-,25-/m1/s1
InChIKeyLVGIEERVEFWEFL-YSTXUQMKSA-N
MW446.55 g/mol
LogP3.87
Rot. Bonds7

About (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90435255) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID90435255
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O
InChIInChI=1S/C26H30N4O3/c1-16-24(29-21-9-4-18(15-27)5-10-21)22-14-20(26(32)28-12-13-33-3)8-11-23(22)30(17(2)31)25(16)19-6-7-19/h4-5,8-11,14,16,19,24-25,29H,6-7,12-13H2,1-3H3,(H,28,32)/t16-,24-,25-/m1/s1
InChIKeyLVGIEERVEFWEFL-YSTXUQMKSA-N
XLogP3.87
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Related Compounds

(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417
tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
CID 90434963
4-[[(2S,3R)-1-acetyl-2-cyclopropyl-3,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 167024686
tert-butyl (2R)-4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 90428878
4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90428870
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 90434888
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290
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
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
4-[[(2S)-1-acetyl-2-cyclopropyl-6-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 139325927

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90435255) is (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is COCCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is LVGIEERVEFWEFL-YSTXUQMKSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16-24(29-21-9-4-18(15-27)5-10-21)22-14-20(26(32)28-12-13-33-3)8-11-23(22)30(17(2)31)25(16)19-6-7-19/h4-5,8-11,14,16,19,24-25,29H,6-7,12-13H2,1-3H3,(H,28,32)/t16-,24-,25-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90435255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).