methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate

C24H26N4O3 — CID 166139318

IUPACmethyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCC1[C@H](C)C(n2cc(-c3ccccc3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O
InChIInChI=1S/C24H26N4O3/c1-5-21-15(2)23(27-14-20(25-26-27)17-9-7-6-8-10-17)19-13-18(24(30)31-4)11-12-22(19)28(21)16(3)29/h6-15,21,23H,5H2,1-4H3/t15-,21?,23?/m0/s1
InChIKeyQRORVOOGCBXLNS-KIHDROPUSA-N
MW418.50 g/mol
LogP4.10
Rot. Bonds4

About methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate

methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 166139318) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID166139318
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCC1[C@H](C)C(n2cc(-c3ccccc3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O
InChIInChI=1S/C24H26N4O3/c1-5-21-15(2)23(27-14-20(25-26-27)17-9-7-6-8-10-17)19-13-18(24(30)31-4)11-12-22(19)28(21)16(3)29/h6-15,21,23H,5H2,1-4H3/t15-,21?,23?/m0/s1
InChIKeyQRORVOOGCBXLNS-KIHDROPUSA-N
XLogP4.10
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate (CID 166139318) is methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate is CCC1[C@H](C)C(n2cc(-c3ccccc3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O.
What is the InChIKey of methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is QRORVOOGCBXLNS-KIHDROPUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-5-21-15(2)23(27-14-20(25-26-27)17-9-7-6-8-10-17)19-13-18(24(30)31-4)11-12-22(19)28(21)16(3)29/h6-15,21,23H,5H2,1-4H3/t15-,21?,23?/m0/s1.
What are the key properties of methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate?
methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 166139318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).