2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C27H33N5O — CID 24798109

IUPAC2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2)cc(=O)n1C)[C@@H]1CCC2N(Cc3ccccc3)CCC2(C)C1
InChIInChI=1S/C27H33N5O/c1-27-13-16-32(19-20-7-5-4-6-8-20)24(27)10-9-22(18-27)30(2)26-29-23(17-25(33)31(26)3)21-11-14-28-15-12-21/h4-8,11-12,14-15,17,22,24H,9-10,13,16,18-19H2,1-3H3/t22-,24?,27?/m1/s1
InChIKeySBJWNPGOVYJIFQ-PCHNOXPDSA-N
MW443.60 g/mol
LogP4.11
Rot. Bonds5

About 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 24798109) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID24798109
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2)cc(=O)n1C)[C@@H]1CCC2N(Cc3ccccc3)CCC2(C)C1
InChIInChI=1S/C27H33N5O/c1-27-13-16-32(19-20-7-5-4-6-8-20)24(27)10-9-22(18-27)30(2)26-29-23(17-25(33)31(26)3)21-11-14-28-15-12-21/h4-8,11-12,14-15,17,22,24H,9-10,13,16,18-19H2,1-3H3/t22-,24?,27?/m1/s1
InChIKeySBJWNPGOVYJIFQ-PCHNOXPDSA-N
XLogP4.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 24798109) is 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CN(c1nc(-c2ccncc2)cc(=O)n1C)[C@@H]1CCC2N(Cc3ccccc3)CCC2(C)C1.
What is the InChIKey of 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is SBJWNPGOVYJIFQ-PCHNOXPDSA-N. The full InChI is InChI=1S/C27H33N5O/c1-27-13-16-32(19-20-7-5-4-6-8-20)24(27)10-9-22(18-27)30(2)26-29-23(17-25(33)31(26)3)21-11-14-28-15-12-21/h4-8,11-12,14-15,17,22,24H,9-10,13,16,18-19H2,1-3H3/t22-,24?,27?/m1/s1.
What are the key properties of 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 443.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-1-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-5-yl]-methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 24798109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).