methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

C20H30N2O4 — CID 82582429

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(CCCCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-7-8-16(18(23)25-4)13-17(15)14-22/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyFBVSIDYCNHXMGY-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-7-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 82582429) 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-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID82582429
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-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(CCCCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-7-8-16(18(23)25-4)13-17(15)14-22/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyFBVSIDYCNHXMGY-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'}

Analyze methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456692
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447
tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110456679
tert-butyl N-[2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)ethyl]carbamate
CID 110457290
tert-butyl N-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110456851
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 82582429) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)CN(CCCCNC(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is FBVSIDYCNHXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)21-10-5-6-11-22-12-9-15-7-8-16(18(23)25-4)13-17(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-7-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-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-7-carboxylate is sourced from PubChem (CID 82582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).