methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

C20H30N2O4 — CID 82582517

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(CCCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-13-16(18(23)25-4)7-8-17(15)14-22/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyIAQXGYZEWYMOSR-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.14
Rot. Bonds6

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 82582517) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID82582517
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(CCCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-13-16(18(23)25-4)7-8-17(15)14-22/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyIAQXGYZEWYMOSR-UHFFFAOYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 82582517) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(CCCCNC(=O)OC(C)(C)C)C2.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is IAQXGYZEWYMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-13-16(18(23)25-4)7-8-17(15)14-22/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,24).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 82582517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).