ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate

C27H28N4O3 — CID 45221885

IUPACethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC1CCCc2ccccc21
InChIInChI=1S/C27H28N4O3/c1-3-34-27(33)21-16-29-31(24-15-26(32)30(2)23-14-7-6-12-20(23)24)25(21)17-28-22-13-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-12,14-16,22,28H,3,8,10,13,17H2,1-2H3
InChIKeyMHLQJEKZTIWZED-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.07
Rot. Bonds6

About ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate

ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate (PubChem CID 45221885) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate
PubChem CID45221885
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nameethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC1CCCc2ccccc21
InChIInChI=1S/C27H28N4O3/c1-3-34-27(33)21-16-29-31(24-15-26(32)30(2)23-14-7-6-12-20(23)24)25(21)17-28-22-13-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-12,14-16,22,28H,3,8,10,13,17H2,1-2H3
InChIKeyMHLQJEKZTIWZED-UHFFFAOYSA-N
XLogP4.07
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate (CID 45221885) is ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC1CCCc2ccccc21.
What is the InChIKey of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is MHLQJEKZTIWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-34-27(33)21-16-29-31(24-15-26(32)30(2)23-14-7-6-12-20(23)24)25(21)17-28-22-13-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-12,14-16,22,28H,3,8,10,13,17H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 45221885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).