methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H30N4O3 — CID 59373089

IUPACmethyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(-c3cn(-c4ccccc4)nn3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H30N4O3/c1-5-21-27(28(35)36-4)25(26-22(30-21)15-29(2,3)16-24(26)34)19-13-11-18(12-14-19)23-17-33(32-31-23)20-9-7-6-8-10-20/h6-14,17,25,30H,5,15-16H2,1-4H3
InChIKeyQPVLJZOJEQZPHN-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.10
Rot. Bonds5

About methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 59373089) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID59373089
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(-c3cn(-c4ccccc4)nn3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H30N4O3/c1-5-21-27(28(35)36-4)25(26-22(30-21)15-29(2,3)16-24(26)34)19-13-11-18(12-14-19)23-17-33(32-31-23)20-9-7-6-8-10-20/h6-14,17,25,30H,5,15-16H2,1-4H3
InChIKeyQPVLJZOJEQZPHN-UHFFFAOYSA-N
XLogP5.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
ethyl 2-ethyl-4-(3-iodophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2857461
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462736
4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde
CID 157417368
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 166034049
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 59373089) is methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(-c3cn(-c4ccccc4)nn3)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QPVLJZOJEQZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-5-21-27(28(35)36-4)25(26-22(30-21)15-29(2,3)16-24(26)34)19-13-11-18(12-14-19)23-17-33(32-31-23)20-9-7-6-8-10-20/h6-14,17,25,30H,5,15-16H2,1-4H3.
What are the key properties of methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-7,7-dimethyl-5-oxo-4-[4-(1-phenyltriazol-4-yl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 59373089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).