methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate

C24H36N2O4 — CID 67520204

IUPACmethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2
InChIInChI=1S/C24H36N2O4/c1-16(2)13-20(24(29)30-3)25-22(27)19-14-18-11-7-8-12-21(18)26(23(19)28)15-17-9-5-4-6-10-17/h14,16-17,20H,4-13,15H2,1-3H3,(H,25,27)
InChIKeyZHSNCYLEQAOLHH-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.62
Rot. Bonds7

About methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate

methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 67520204) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate
PubChem CID67520204
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2
InChIInChI=1S/C24H36N2O4/c1-16(2)13-20(24(29)30-3)25-22(27)19-14-18-11-7-8-12-21(18)26(23(19)28)15-17-9-5-4-6-10-17/h14,16-17,20H,4-13,15H2,1-3H3,(H,25,27)
InChIKeyZHSNCYLEQAOLHH-UHFFFAOYSA-N
XLogP3.62
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate 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]-4-methylpentanoate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate (CID 67520204) is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2.
What is the InChIKey of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is ZHSNCYLEQAOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-16(2)13-20(24(29)30-3)25-22(27)19-14-18-11-7-8-12-21(18)26(23(19)28)15-17-9-5-4-6-10-17/h14,16-17,20H,4-13,15H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 416.56 g/mol, XLogP of 3.62, 7 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]-4-methylpentanoate is sourced from PubChem (CID 67520204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).