N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

C25H31N3O3 — CID 76861141

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)NCC(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-18(28-15-14-21-6-4-5-7-22(21)17-28)16-26-25(30)19(2)27-24(29)13-10-20-8-11-23(31-3)12-9-20/h4-13,18-19H,14-17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyOBVKOCBTJJTOOY-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.78
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (PubChem CID 76861141) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
PubChem CID76861141
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)NCC(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-18(28-15-14-21-6-4-5-7-22(21)17-28)16-26-25(30)19(2)27-24(29)13-10-20-8-11-23(31-3)12-9-20/h4-13,18-19H,14-17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyOBVKOCBTJJTOOY-UHFFFAOYSA-N
XLogP2.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-naphthalen-2-yloxyacetamide
CID 32924567
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163602
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55521357
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (CID 76861141) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is COc1ccc(C=CC(=O)NC(C)C(=O)NCC(C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The InChIKey is OBVKOCBTJJTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(28-15-14-21-6-4-5-7-22(21)17-28)16-26-25(30)19(2)27-24(29)13-10-20-8-11-23(31-3)12-9-20/h4-13,18-19H,14-17H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide has a molecular weight of 421.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 76861141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).