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

C21H32N2O4 — CID 67519876

IUPACmethyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate
SMILESCCCCn1c2c(cc(C(=O)NC(CC(C)C)C(=O)OC)c1=O)CCCC2
InChIInChI=1S/C21H32N2O4/c1-5-6-11-23-18-10-8-7-9-15(18)13-16(20(23)25)19(24)22-17(12-14(2)3)21(26)27-4/h13-14,17H,5-12H2,1-4H3,(H,22,24)
InChIKeyDXNSISKPDHODMK-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.84
Rot. Bonds8

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

methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate (PubChem CID 67519876) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate
PubChem CID67519876
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate
SMILESCCCCn1c2c(cc(C(=O)NC(CC(C)C)C(=O)OC)c1=O)CCCC2
InChIInChI=1S/C21H32N2O4/c1-5-6-11-23-18-10-8-7-9-15(18)13-16(20(23)25)19(24)22-17(12-14(2)3)21(26)27-4/h13-14,17H,5-12H2,1-4H3,(H,22,24)
InChIKeyDXNSISKPDHODMK-UHFFFAOYSA-N
XLogP2.84
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate (CID 67519876) is methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate is CCCCn1c2c(cc(C(=O)NC(CC(C)C)C(=O)OC)c1=O)CCCC2.
What is the InChIKey of methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate?
The InChIKey is DXNSISKPDHODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-11-23-18-10-8-7-9-15(18)13-16(20(23)25)19(24)22-17(12-14(2)3)21(26)27-4/h13-14,17H,5-12H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate has a molecular weight of 376.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 67519876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).