N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

C27H33N3O3 — CID 95095845

IUPACN-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C)c(C)c1)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C27H33N3O3/c1-4-25(31)28-23-11-10-20-16-24(27(33)29-12-6-5-7-13-29)30(17-22(20)15-23)26(32)21-9-8-18(2)19(3)14-21/h8-11,14-15,24H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyOMDVJAQJJAKMNX-DEOSSOPVSA-N
MW447.58 g/mol
LogP4.23
Rot. Bonds4

About N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (PubChem CID 95095845) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
PubChem CID95095845
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C)c(C)c1)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C27H33N3O3/c1-4-25(31)28-23-11-10-20-16-24(27(33)29-12-6-5-7-13-29)30(17-22(20)15-23)26(32)21-9-8-18(2)19(3)14-21/h8-11,14-15,24H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyOMDVJAQJJAKMNX-DEOSSOPVSA-N
XLogP4.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-2-(3,5-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095853
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146445
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900941
N-[2-methyl-5-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841570
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanamide
CID 110459292
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The IUPAC name of N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (CID 95095845) is N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The canonical SMILES for N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C)c(C)c1)[C@H](C(=O)N1CCCCC1)C2.
What is the InChIKey of N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The InChIKey is OMDVJAQJJAKMNX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-25(31)28-23-11-10-20-16-24(27(33)29-12-6-5-7-13-29)30(17-22(20)15-23)26(32)21-9-8-18(2)19(3)14-21/h8-11,14-15,24H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide has a molecular weight of 447.58 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is sourced from PubChem (CID 95095845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).