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

C22H25N3O2 — CID 30282878

IUPACN-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C22H25N3O2/c26-21(23-19-10-2-1-3-11-19)16-25-15-18-9-5-4-8-17(18)14-20(25)22(27)24-12-6-7-13-24/h1-5,8-11,20H,6-7,12-16H2,(H,23,26)/t20-/m0/s1
InChIKeyUWXQORNMSMOWGN-FQEVSTJZSA-N
MW363.46 g/mol
LogP2.67
Rot. Bonds4

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

N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 30282878) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID30282878
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C22H25N3O2/c26-21(23-19-10-2-1-3-11-19)16-25-15-18-9-5-4-8-17(18)14-20(25)22(27)24-12-6-7-13-24/h1-5,8-11,20H,6-7,12-16H2,(H,23,26)/t20-/m0/s1
InChIKeyUWXQORNMSMOWGN-FQEVSTJZSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952777
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952764
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693845

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 30282878) is N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is UWXQORNMSMOWGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21(23-19-10-2-1-3-11-19)16-25-15-18-9-5-4-8-17(18)14-20(25)22(27)24-12-6-7-13-24/h1-5,8-11,20H,6-7,12-16H2,(H,23,26)/t20-/m0/s1.
What are the key properties of N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 30282878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).