(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

C56H76N4O4 — CID 159652592

IUPAC(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCCN1
InChIInChI=1S/4C14H19NO/c4*1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13/h4*4-5,9,13-15H,2-3,6-8H2,1H3/t2*13-,14+;2*13-,14-/m1010/s1
InChIKeyMRTMIQLNJWYVSE-BQMCQWBFSA-N
MW869.25 g/mol
LogP9.44
Rot. Bonds4

About (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (PubChem CID 159652592) has the molecular formula C56H76N4O4 and a molecular weight of 869.25 g/mol. Its IUPAC name is (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
PubChem CID159652592
Molecular FormulaC56H76N4O4
Molecular Weight869.25 g/mol
Exact Mass868.59
IUPAC Name(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCCN1
InChIInChI=1S/4C14H19NO/c4*1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13/h4*4-5,9,13-15H,2-3,6-8H2,1H3/t2*13-,14+;2*13-,14-/m1010/s1
InChIKeyMRTMIQLNJWYVSE-BQMCQWBFSA-N
XLogP9.44
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.25
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The IUPAC name of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (CID 159652592) is (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.
What is the SMILES notation for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The canonical SMILES for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is Cc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCCN1.
What is the InChIKey of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The InChIKey is MRTMIQLNJWYVSE-BQMCQWBFSA-N. The full InChI is InChI=1S/4C14H19NO/c4*1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13/h4*4-5,9,13-15H,2-3,6-8H2,1H3/t2*13-,14+;2*13-,14-/m1010/s1.
What are the key properties of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine has a molecular weight of 869.25 g/mol, XLogP of 9.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is sourced from PubChem (CID 159652592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).