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

C16H21N5O3 — CID 118791548

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1nnc3nc(C)ccn13)CC2
InChIInChI=1S/C16H21N5O3/c1-10-4-7-21-13(18-19-15(21)17-10)14(23)20-8-6-16(24-2)5-3-11(22)9-12(16)20/h4,7,11-12,22H,3,5-6,8-9H2,1-2H3/t11-,12-,16+/m0/s1
InChIKeyRTJVVTFBMQEXJL-MQIPJXDCSA-N
MW331.38 g/mol
LogP0.58
Rot. Bonds2

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

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (PubChem CID 118791548) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
PubChem CID118791548
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1nnc3nc(C)ccn13)CC2
InChIInChI=1S/C16H21N5O3/c1-10-4-7-21-13(18-19-15(21)17-10)14(23)20-8-6-16(24-2)5-3-11(22)9-12(16)20/h4,7,11-12,22H,3,5-6,8-9H2,1-2H3/t11-,12-,16+/m0/s1
InChIKeyRTJVVTFBMQEXJL-MQIPJXDCSA-N
XLogP0.58
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.58
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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone with MolForge

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Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 119064238
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912
[(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
[(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
[(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
[(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
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 118772404
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 118763025
[(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
[(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
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-chloro-1-methylindol-2-yl)methanone
CID 119068074

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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (CID 118791548) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1nnc3nc(C)ccn13)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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
The InChIKey is RTJVVTFBMQEXJL-MQIPJXDCSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-4-7-21-13(18-19-15(21)17-10)14(23)20-8-6-16(24-2)5-3-11(22)9-12(16)20/h4,7,11-12,22H,3,5-6,8-9H2,1-2H3/t11-,12-,16+/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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone has a molecular weight of 331.38 g/mol, XLogP of 0.58, 2 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-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 118791548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).