6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one

C17H22N4O4 — CID 118783315

IUPAC6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cnc3cc(=O)[nH]n3c1C)CC2
InChIInChI=1S/C17H22N4O4/c1-10-12(9-18-14-8-15(23)19-21(10)14)16(24)20-6-5-17(25-2)4-3-11(22)7-13(17)20/h8-9,11,13,22H,3-7H2,1-2H3,(H,19,23)/t11-,13-,17+/m0/s1
InChIKeyBRYYBGMTCTUFJE-PLQHRBFRSA-N
MW346.39 g/mol
LogP0.48
Rot. Bonds2

About 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one

6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 118783315) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID118783315
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cnc3cc(=O)[nH]n3c1C)CC2
InChIInChI=1S/C17H22N4O4/c1-10-12(9-18-14-8-15(23)19-21(10)14)16(24)20-6-5-17(25-2)4-3-11(22)7-13(17)20/h8-9,11,13,22H,3-7H2,1-2H3,(H,19,23)/t11-,13-,17+/m0/s1
InChIKeyBRYYBGMTCTUFJE-PLQHRBFRSA-N
XLogP0.48
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 118783315) is 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cnc3cc(=O)[nH]n3c1C)CC2.
What is the InChIKey of 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is BRYYBGMTCTUFJE-PLQHRBFRSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-12(9-18-14-8-15(23)19-21(10)14)16(24)20-6-5-17(25-2)4-3-11(22)7-13(17)20/h8-9,11,13,22H,3-7H2,1-2H3,(H,19,23)/t11-,13-,17+/m0/s1.
What are the key properties of 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 346.39 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 118783315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).