(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C23H29N3O5 — CID 172910076

IUPAC(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C1)CO2.O=CO
InChIInChI=1S/C22H27N3O3.CH2O2/c1-27-19-3-4-22-16(8-19)7-15(14-28-22)11-24-12-17-9-20(25-6-2-5-23-25)21(26)10-18(17)13-24;2-1-3/h2-8,17-18,20-21,26H,9-14H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m1./s1
InChIKeyRTAHJIBXQUGNBQ-MPKKIQEPSA-N
MW427.50 g/mol
LogP2.31
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172910076) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172910076
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C1)CO2.O=CO
InChIInChI=1S/C22H27N3O3.CH2O2/c1-27-19-3-4-22-16(8-19)7-15(14-28-22)11-24-12-17-9-20(25-6-2-5-23-25)21(26)10-18(17)13-24;2-1-3/h2-8,17-18,20-21,26H,9-14H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m1./s1
InChIKeyRTAHJIBXQUGNBQ-MPKKIQEPSA-N
XLogP2.31
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (CID 172910076) is (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is COc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C1)CO2.O=CO.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is RTAHJIBXQUGNBQ-MPKKIQEPSA-N. The full InChI is InChI=1S/C22H27N3O3.CH2O2/c1-27-19-3-4-22-16(8-19)7-15(14-28-22)11-24-12-17-9-20(25-6-2-5-23-25)21(26)10-18(17)13-24;2-1-3/h2-8,17-18,20-21,26H,9-14H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m1./s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 427.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172910076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).