N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide

C25H30N2O4 — CID 118940355

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1
InChIInChI=1S/C25H30N2O4/c1-16(26-25(30)17(2)28)20-7-5-18(6-8-20)12-27-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(29)14-27/h5-11,16-17,19,28H,3-4,12-15H2,1-2H3,(H,26,30)/t16-,17?/m0/s1
InChIKeyMNRSBKVWQFWCJU-BHWOMJMDSA-N
MW422.53 g/mol
LogP3.23
Rot. Bonds8

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide (PubChem CID 118940355) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
PubChem CID118940355
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1
InChIInChI=1S/C25H30N2O4/c1-16(26-25(30)17(2)28)20-7-5-18(6-8-20)12-27-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(29)14-27/h5-11,16-17,19,28H,3-4,12-15H2,1-2H3,(H,26,30)/t16-,17?/m0/s1
InChIKeyMNRSBKVWQFWCJU-BHWOMJMDSA-N
XLogP3.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide (CID 118940355) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide is CC(O)C(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The InChIKey is MNRSBKVWQFWCJU-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(26-25(30)17(2)28)20-7-5-18(6-8-20)12-27-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(29)14-27/h5-11,16-17,19,28H,3-4,12-15H2,1-2H3,(H,26,30)/t16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide has a molecular weight of 422.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 118940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).