2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C18H28N4O3S — CID 172657690

IUPAC2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C18H28N4O3S/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22/h5,12-15H,6-10H2,1-4H3,(H,19,20,23)/t12-,13+,14-,15-/m1/s1
InChIKeySLIIUPIFZDQTPV-LXTVHRRPSA-N
MW380.51 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 172657690) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID172657690
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C18H28N4O3S/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22/h5,12-15H,6-10H2,1-4H3,(H,19,20,23)/t12-,13+,14-,15-/m1/s1
InChIKeySLIIUPIFZDQTPV-LXTVHRRPSA-N
XLogP0.98
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 172657690) is 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CO[C@@H]1C[C@H]2CN(C(=O)CSc3nc(C)cc(=O)[nH]3)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SLIIUPIFZDQTPV-LXTVHRRPSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-11-5-16(23)20-18(19-11)26-10-17(24)22-8-12-6-14(21(2)3)15(25-4)7-13(12)9-22/h5,12-15H,6-10H2,1-4H3,(H,19,20,23)/t12-,13+,14-,15-/m1/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 380.51 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 172657690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).