N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C23H29BrN2O2 — CID 118940301

IUPACN-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(OC(C)C)c3Br)C2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-15(2)28-22-10-9-20-14-26(12-11-21(20)23(22)24)13-18-5-7-19(8-6-18)16(3)25-17(4)27/h5-10,15-16H,11-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyCYOOYNORZQSMNZ-INIZCTEOSA-N
MW445.40 g/mol
LogP4.99
Rot. Bonds6

About N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940301) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940301
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(OC(C)C)c3Br)C2)cc1
InChIInChI=1S/C23H29BrN2O2/c1-15(2)28-22-10-9-20-14-26(12-11-21(20)23(22)24)13-18-5-7-19(8-6-18)16(3)25-17(4)27/h5-10,15-16H,11-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyCYOOYNORZQSMNZ-INIZCTEOSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940301) is N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(OC(C)C)c3Br)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is CYOOYNORZQSMNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-15(2)28-22-10-9-20-14-26(12-11-21(20)23(22)24)13-18-5-7-19(8-6-18)16(3)25-17(4)27/h5-10,15-16H,11-14H2,1-4H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 445.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).