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

C22H32N2O4 — CID 67519989

IUPACmethyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCC2
InChIInChI=1S/C22H32N2O4/c1-3-4-14-24-18-11-7-6-10-16(18)15-17(20(24)26)19(25)23-22(21(27)28-2)12-8-5-9-13-22/h15H,3-14H2,1-2H3,(H,23,25)
InChIKeyMKWQKFOESABUNS-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.13
Rot. Bonds6

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

methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 67519989) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID67519989
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCC2
InChIInChI=1S/C22H32N2O4/c1-3-4-14-24-18-11-7-6-10-16(18)15-17(20(24)26)19(25)23-22(21(27)28-2)12-8-5-9-13-22/h15H,3-14H2,1-2H3,(H,23,25)
InChIKeyMKWQKFOESABUNS-UHFFFAOYSA-N
XLogP3.13
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 67519989) is methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate is CCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCC2.
What is the InChIKey of methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is MKWQKFOESABUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-3-4-14-24-18-11-7-6-10-16(18)15-17(20(24)26)19(25)23-22(21(27)28-2)12-8-5-9-13-22/h15H,3-14H2,1-2H3,(H,23,25).
What are the key properties of methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).