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

C21H34N2O2 — CID 67164447

IUPACmethyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCCCN(CCC)CCCCN1CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C21H34N2O2/c1-4-11-22(12-5-2)13-6-7-14-23-15-10-18-16-19(21(24)25-3)8-9-20(18)17-23/h8-9,16H,4-7,10-15,17H2,1-3H3
InChIKeyJBNFEMQRXKBFSY-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.73
Rot. Bonds10

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

methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 67164447) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID67164447
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Namemethyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCCCN(CCC)CCCCN1CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C21H34N2O2/c1-4-11-22(12-5-2)13-6-7-14-23-15-10-18-16-19(21(24)25-3)8-9-20(18)17-23/h8-9,16H,4-7,10-15,17H2,1-3H3
InChIKeyJBNFEMQRXKBFSY-UHFFFAOYSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 67164447) is methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is CCCN(CCC)CCCCN1CCc2cc(C(=O)OC)ccc2C1.
What is the InChIKey of methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is JBNFEMQRXKBFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-4-11-22(12-5-2)13-6-7-14-23-15-10-18-16-19(21(24)25-3)8-9-20(18)17-23/h8-9,16H,4-7,10-15,17H2,1-3H3.
What are the key properties of methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 67164447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).