methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C22H29N5O3 — CID 67426275

IUPACmethyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2(C)C[C@@H](N(C)c3nc(-c4ccncc4)cc(=O)n3C)CC[C@@H]12
InChIInChI=1S/C22H29N5O3/c1-22-9-12-27(21(29)30-4)18(22)6-5-16(14-22)25(2)20-24-17(13-19(28)26(20)3)15-7-10-23-11-8-15/h7-8,10-11,13,16,18H,5-6,9,12,14H2,1-4H3/t16-,18+,22?/m0/s1
InChIKeyXYAIYUFLUOBVDE-OATREDKOSA-N
MW411.51 g/mol
LogP2.68
Rot. Bonds3

About methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 67426275) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID67426275
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Namemethyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2(C)C[C@@H](N(C)c3nc(-c4ccncc4)cc(=O)n3C)CC[C@@H]12
InChIInChI=1S/C22H29N5O3/c1-22-9-12-27(21(29)30-4)18(22)6-5-16(14-22)25(2)20-24-17(13-19(28)26(20)3)15-7-10-23-11-8-15/h7-8,10-11,13,16,18H,5-6,9,12,14H2,1-4H3/t16-,18+,22?/m0/s1
InChIKeyXYAIYUFLUOBVDE-OATREDKOSA-N
XLogP2.68
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 67426275) is methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CCC2(C)C[C@@H](N(C)c3nc(-c4ccncc4)cc(=O)n3C)CC[C@@H]12.
What is the InChIKey of methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is XYAIYUFLUOBVDE-OATREDKOSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22-9-12-27(21(29)30-4)18(22)6-5-16(14-22)25(2)20-24-17(13-19(28)26(20)3)15-7-10-23-11-8-15/h7-8,10-11,13,16,18H,5-6,9,12,14H2,1-4H3/t16-,18+,22?/m0/s1.
What are the key properties of methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7aR)-3a-methyl-5-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 67426275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).