methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate

C23H34N2O4 — CID 67519735

IUPACmethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2)C(C)C
InChIInChI=1S/C23H34N2O4/c1-15(2)20(23(28)29-3)24-21(26)18-13-17-11-7-8-12-19(17)25(22(18)27)14-16-9-5-4-6-10-16/h13,15-16,20H,4-12,14H2,1-3H3,(H,24,26)
InChIKeyUADZHZLQBYJXEZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate

methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 67519735) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate
PubChem CID67519735
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2)C(C)C
InChIInChI=1S/C23H34N2O4/c1-15(2)20(23(28)29-3)24-21(26)18-13-17-11-7-8-12-19(17)25(22(18)27)14-16-9-5-4-6-10-16/h13,15-16,20H,4-12,14H2,1-3H3,(H,24,26)
InChIKeyUADZHZLQBYJXEZ-UHFFFAOYSA-N
XLogP3.23
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate (CID 67519735) is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2)C(C)C.
What is the InChIKey of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is UADZHZLQBYJXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15(2)20(23(28)29-3)24-21(26)18-13-17-11-7-8-12-19(17)25(22(18)27)14-16-9-5-4-6-10-16/h13,15-16,20H,4-12,14H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 402.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67519735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).