1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C22H31N3O2 — CID 96571869

IUPAC1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-2-23-16-19-7-4-3-6-18(19)14-20(23)22(27)24-12-9-17(10-13-24)15-25-11-5-8-21(25)26/h3-4,6-7,17,20H,2,5,8-16H2,1H3/t20-/m1/s1
InChIKeyBIOCDCDAWQHOPD-HXUWFJFHSA-N
MW369.51 g/mol
LogP2.29
Rot. Bonds4

About 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 96571869) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID96571869
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-2-23-16-19-7-4-3-6-18(19)14-20(23)22(27)24-12-9-17(10-13-24)15-25-11-5-8-21(25)26/h3-4,6-7,17,20H,2,5,8-16H2,1H3/t20-/m1/s1
InChIKeyBIOCDCDAWQHOPD-HXUWFJFHSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 96571869) is 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is CCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(CN2CCCC2=O)CC1.
What is the InChIKey of 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is BIOCDCDAWQHOPD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-23-16-19-7-4-3-6-18(19)14-20(23)22(27)24-12-9-17(10-13-24)15-25-11-5-8-21(25)26/h3-4,6-7,17,20H,2,5,8-16H2,1H3/t20-/m1/s1.
What are the key properties of 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 369.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 96571869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).