(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione

C25H30N2O4 — CID 101134435

IUPAC(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
SMILESCOc1cc2c(cc1OC)[C@@]1(Cc3ccccc3)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CC2
InChIInChI=1S/C25H30N2O4/c1-16(2)22-23(28)27-12-11-18-13-20(30-4)21(31-5)14-19(18)25(27,24(29)26(22)3)15-17-9-7-6-8-10-17/h6-10,13-14,16,22H,11-12,15H2,1-5H3/t22-,25-/m0/s1
InChIKeyDUNBXVDQZXHHLY-DHLKQENFSA-N
MW422.53 g/mol
LogP3.02
Rot. Bonds5

About (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione

(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione (PubChem CID 101134435) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
PubChem CID101134435
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
SMILESCOc1cc2c(cc1OC)[C@@]1(Cc3ccccc3)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CC2
InChIInChI=1S/C25H30N2O4/c1-16(2)22-23(28)27-12-11-18-13-20(30-4)21(31-5)14-19(18)25(27,24(29)26(22)3)15-17-9-7-6-8-10-17/h6-10,13-14,16,22H,11-12,15H2,1-5H3/t22-,25-/m0/s1
InChIKeyDUNBXVDQZXHHLY-DHLKQENFSA-N
XLogP3.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione?
The IUPAC name of (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione (CID 101134435) is (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione.
What is the SMILES notation for (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione?
The canonical SMILES for (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione is COc1cc2c(cc1OC)[C@@]1(Cc3ccccc3)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CC2.
What is the InChIKey of (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione?
The InChIKey is DUNBXVDQZXHHLY-DHLKQENFSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)22-23(28)27-12-11-18-13-20(30-4)21(31-5)14-19(18)25(27,24(29)26(22)3)15-17-9-7-6-8-10-17/h6-10,13-14,16,22H,11-12,15H2,1-5H3/t22-,25-/m0/s1.
What are the key properties of (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione?
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione has a molecular weight of 422.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione is sourced from PubChem (CID 101134435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).