(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

C21H29N3O4 — CID 91228353

IUPAC(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCOCCOCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@@H]1C#N)C2
InChIInChI=1S/C21H29N3O4/c1-2-26-8-9-27-10-11-28-19-6-5-16-13-20(23-15-17(16)12-19)21(25)24-7-3-4-18(24)14-22/h5-6,12,18,20,23H,2-4,7-11,13,15H2,1H3/t18-,20+/m1/s1
InChIKeyLKYIKVDVMDALMB-QUCCMNQESA-N
MW387.48 g/mol
LogP1.65
Rot. Bonds9

About (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 91228353) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID91228353
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCOCCOCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@@H]1C#N)C2
InChIInChI=1S/C21H29N3O4/c1-2-26-8-9-27-10-11-28-19-6-5-16-13-20(23-15-17(16)12-19)21(25)24-7-3-4-18(24)14-22/h5-6,12,18,20,23H,2-4,7-11,13,15H2,1H3/t18-,20+/m1/s1
InChIKeyLKYIKVDVMDALMB-QUCCMNQESA-N
XLogP1.65
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (CID 91228353) is (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is CCOCCOCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@@H]1C#N)C2.
What is the InChIKey of (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is LKYIKVDVMDALMB-QUCCMNQESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-26-8-9-27-10-11-28-19-6-5-16-13-20(23-15-17(16)12-19)21(25)24-7-3-4-18(24)14-22/h5-6,12,18,20,23H,2-4,7-11,13,15H2,1H3/t18-,20+/m1/s1.
What are the key properties of (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 387.48 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91228353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).