(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

C19H25N3O2S — CID 119070185

IUPAC(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cnc(-c4cccs4)nc3)[C@H]2C1
InChIInChI=1S/C19H25N3O2S/c1-23-15-5-6-19(24-2)7-8-22(17(19)10-15)13-14-11-20-18(21-12-14)16-4-3-9-25-16/h3-4,9,11-12,15,17H,5-8,10,13H2,1-2H3/t15-,17+,19-/m1/s1
InChIKeyNHEAUHVZOHKMFH-HHXXYDBFSA-N
MW359.50 g/mol
LogP3.36
Rot. Bonds5

About (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119070185) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119070185
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cnc(-c4cccs4)nc3)[C@H]2C1
InChIInChI=1S/C19H25N3O2S/c1-23-15-5-6-19(24-2)7-8-22(17(19)10-15)13-14-11-20-18(21-12-14)16-4-3-9-25-16/h3-4,9,11-12,15,17H,5-8,10,13H2,1-2H3/t15-,17+,19-/m1/s1
InChIKeyNHEAUHVZOHKMFH-HHXXYDBFSA-N
XLogP3.36
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119070185) is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3cnc(-c4cccs4)nc3)[C@H]2C1.
What is the InChIKey of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is NHEAUHVZOHKMFH-HHXXYDBFSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-23-15-5-6-19(24-2)7-8-22(17(19)10-15)13-14-11-20-18(21-12-14)16-4-3-9-25-16/h3-4,9,11-12,15,17H,5-8,10,13H2,1-2H3/t15-,17+,19-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 359.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119070185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).