N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide

C25H29N3O3 — CID 29340799

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC[C@@H](c1cccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c1-27-14-7-10-20(27)21(28-15-13-18-8-4-5-9-19(18)17-28)16-26-25(29)24-22(30-2)11-6-12-23(24)31-3/h4-12,14,21H,13,15-17H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyFCUKUGXTRZFJKY-NRFANRHFSA-N
MW419.53 g/mol
LogP3.57
Rot. Bonds7

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide (PubChem CID 29340799) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
PubChem CID29340799
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC[C@@H](c1cccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c1-27-14-7-10-20(27)21(28-15-13-18-8-4-5-9-19(18)17-28)16-26-25(29)24-22(30-2)11-6-12-23(24)31-3/h4-12,14,21H,13,15-17H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyFCUKUGXTRZFJKY-NRFANRHFSA-N
XLogP3.57
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217682
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 29343456
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 7525541
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 29343422
2,6-dimethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112503241
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 43956260
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 29342233
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
2-(2-methoxyphenoxy)-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 29341504

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide (CID 29340799) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC[C@@H](c1cccn1C)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide?
The InChIKey is FCUKUGXTRZFJKY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-27-14-7-10-20(27)21(28-15-13-18-8-4-5-9-19(18)17-28)16-26-25(29)24-22(30-2)11-6-12-23(24)31-3/h4-12,14,21H,13,15-17H2,1-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 29340799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).