N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C24H29N3O2 — CID 51952777

IUPACN-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-27(21-12-4-3-5-13-21)23(28)18-26-17-20-11-7-6-10-19(20)16-22(26)24(29)25-14-8-9-15-25/h3-7,10-13,22H,2,8-9,14-18H2,1H3/t22-/m0/s1
InChIKeyYLPJMEOJZDRFOU-QFIPXVFZSA-N
MW391.52 g/mol
LogP3.09
Rot. Bonds5

About N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 51952777) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID51952777
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-27(21-12-4-3-5-13-21)23(28)18-26-17-20-11-7-6-10-19(20)16-22(26)24(29)25-14-8-9-15-25/h3-7,10-13,22H,2,8-9,14-18H2,1H3/t22-/m0/s1
InChIKeyYLPJMEOJZDRFOU-QFIPXVFZSA-N
XLogP3.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 51952777) is N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is YLPJMEOJZDRFOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-27(21-12-4-3-5-13-21)23(28)18-26-17-20-11-7-6-10-19(20)16-22(26)24(29)25-14-8-9-15-25/h3-7,10-13,22H,2,8-9,14-18H2,1H3/t22-/m0/s1.
What are the key properties of N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 51952777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).