[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

C18H25N5O3 — CID 118767320

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)C)n3ncnc3n1)CC2
InChIInChI=1S/C18H25N5O3/c1-11(2)14-9-13(21-17-19-10-20-23(14)17)16(25)22-7-6-18(26-3)5-4-12(24)8-15(18)22/h9-12,15,24H,4-8H2,1-3H3/t12-,15-,18+/m0/s1
InChIKeyJHJLVPXZZXOVGH-XLWVJDPXSA-N
MW359.43 g/mol
LogP1.39
Rot. Bonds3

About [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (PubChem CID 118767320) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
PubChem CID118767320
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)C)n3ncnc3n1)CC2
InChIInChI=1S/C18H25N5O3/c1-11(2)14-9-13(21-17-19-10-20-23(14)17)16(25)22-7-6-18(26-3)5-4-12(24)8-15(18)22/h9-12,15,24H,4-8H2,1-3H3/t12-,15-,18+/m0/s1
InChIKeyJHJLVPXZZXOVGH-XLWVJDPXSA-N
XLogP1.39
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone with MolForge

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Related Compounds

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 118785921
4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
CID 118786906
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
CID 118786593
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
CID 118775360
[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 97123200
[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 95550344
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119073942
8-methyl-2-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50948165
1,3-dihydroisoindol-2-yl-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 72844137
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 118792773
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 118789393

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (CID 118767320) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)C)n3ncnc3n1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The InChIKey is JHJLVPXZZXOVGH-XLWVJDPXSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-11(2)14-9-13(21-17-19-10-20-23(14)17)16(25)22-7-6-18(26-3)5-4-12(24)8-15(18)22/h9-12,15,24H,4-8H2,1-3H3/t12-,15-,18+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone has a molecular weight of 359.43 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is sourced from PubChem (CID 118767320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).