methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate

C18H26N2O3 — CID 70745881

IUPACmethyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(C)CC1Cc2ccccc2CN1C
InChIInChI=1S/C18H26N2O3/c1-19-12-15-8-5-4-7-14(15)11-16(19)13-20(2)17(21)9-6-10-18(22)23-3/h4-5,7-8,16H,6,9-13H2,1-3H3
InChIKeyXVDZNDIDAXQXKV-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.84
Rot. Bonds6

About methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate

methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate (PubChem CID 70745881) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate
PubChem CID70745881
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(C)CC1Cc2ccccc2CN1C
InChIInChI=1S/C18H26N2O3/c1-19-12-15-8-5-4-7-14(15)11-16(19)13-20(2)17(21)9-6-10-18(22)23-3/h4-5,7-8,16H,6,9-13H2,1-3H3
InChIKeyXVDZNDIDAXQXKV-UHFFFAOYSA-N
XLogP1.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate (CID 70745881) is methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N(C)CC1Cc2ccccc2CN1C.
What is the InChIKey of methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate?
The InChIKey is XVDZNDIDAXQXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19-12-15-8-5-4-7-14(15)11-16(19)13-20(2)17(21)9-6-10-18(22)23-3/h4-5,7-8,16H,6,9-13H2,1-3H3.
What are the key properties of methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate?
methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate has a molecular weight of 318.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]-5-oxopentanoate is sourced from PubChem (CID 70745881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).