6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C27H33N3O2 — CID 69082816

IUPAC6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESC[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2/c1-20-5-4-15-30(20)26(31)22-8-6-21(7-9-22)23-10-11-25-24(19-23)12-16-29(27(25)32)18-17-28-13-2-3-14-28/h6-11,19-20H,2-5,12-18H2,1H3/t20-/m0/s1
InChIKeyQKNQLRSRULGFBA-FQEVSTJZSA-N
MW431.58 g/mol
LogP4.07
Rot. Bonds5

About 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 69082816) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID69082816
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESC[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2/c1-20-5-4-15-30(20)26(31)22-8-6-21(7-9-22)23-10-11-25-24(19-23)12-16-29(27(25)32)18-17-28-13-2-3-14-28/h6-11,19-20H,2-5,12-18H2,1H3/t20-/m0/s1
InChIKeyQKNQLRSRULGFBA-FQEVSTJZSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 69082816) is 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is QKNQLRSRULGFBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20-5-4-15-30(20)26(31)22-8-6-21(7-9-22)23-10-11-25-24(19-23)12-16-29(27(25)32)18-17-28-13-2-3-14-28/h6-11,19-20H,2-5,12-18H2,1H3/t20-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 431.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 69082816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).