2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

C22H30N2O3 — CID 71753535

IUPAC2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C12CCCCC2
InChIInChI=1S/C22H30N2O3/c1-27-16-15-24-20(25)18-10-4-3-9-17(18)19(21(26)23-13-7-8-14-23)22(24)11-5-2-6-12-22/h3-4,9-10,19H,2,5-8,11-16H2,1H3
InChIKeyDRMNIMXVWDHKEW-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.20
Rot. Bonds4

About 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (PubChem CID 71753535) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
PubChem CID71753535
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C12CCCCC2
InChIInChI=1S/C22H30N2O3/c1-27-16-15-24-20(25)18-10-4-3-9-17(18)19(21(26)23-13-7-8-14-23)22(24)11-5-2-6-12-22/h3-4,9-10,19H,2,5-8,11-16H2,1H3
InChIKeyDRMNIMXVWDHKEW-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The IUPAC name of 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (CID 71753535) is 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C12CCCCC2.
What is the InChIKey of 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The InChIKey is DRMNIMXVWDHKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-16-15-24-20(25)18-10-4-3-9-17(18)19(21(26)23-13-7-8-14-23)22(24)11-5-2-6-12-22/h3-4,9-10,19H,2,5-8,11-16H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one has a molecular weight of 370.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 71753535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).