N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide

C39H48N4O6S — CID 87620424

IUPACN-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCOCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C39H48N4O6S/c1-29-25-36(47-4)30(2)31(3)39(29)50(45,46)41(26-32-11-7-5-8-12-32)21-24-49-28-37(44)43-18-17-42-34(27-40-19-22-48-23-20-40)15-16-35(42)38(43)33-13-9-6-10-14-33/h5-16,25,38H,17-24,26-28H2,1-4H3
InChIKeyGDQVKFKAPYSVST-UHFFFAOYSA-N
MW700.90 g/mol
LogP5.09
Rot. Bonds13

About N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide

N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide (PubChem CID 87620424) has the molecular formula C39H48N4O6S and a molecular weight of 700.90 g/mol. Its IUPAC name is N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
PubChem CID87620424
Molecular FormulaC39H48N4O6S
Molecular Weight700.90 g/mol
Exact Mass700.33
IUPAC NameN-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCOCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C39H48N4O6S/c1-29-25-36(47-4)30(2)31(3)39(29)50(45,46)41(26-32-11-7-5-8-12-32)21-24-49-28-37(44)43-18-17-42-34(27-40-19-22-48-23-20-40)15-16-35(42)38(43)33-13-9-6-10-14-33/h5-16,25,38H,17-24,26-28H2,1-4H3
InChIKeyGDQVKFKAPYSVST-UHFFFAOYSA-N
XLogP5.09
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide (CID 87620424) is N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCOCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1C.
What is the InChIKey of N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?
The InChIKey is GDQVKFKAPYSVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O6S/c1-29-25-36(47-4)30(2)31(3)39(29)50(45,46)41(26-32-11-7-5-8-12-32)21-24-49-28-37(44)43-18-17-42-34(27-40-19-22-48-23-20-40)15-16-35(42)38(43)33-13-9-6-10-14-33/h5-16,25,38H,17-24,26-28H2,1-4H3.
What are the key properties of N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?
N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide has a molecular weight of 700.90 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 87620424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).