(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C16H21N3O3 — CID 164690025

IUPAC(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]12
InChIInChI=1S/C16H21N3O3/c20-15(19-7-10-9-22-16(21)12(10)8-19)6-5-14-11-3-1-2-4-13(11)17-18-14/h10,12H,1-9H2,(H,17,18)/t10-,12-/m1/s1
InChIKeyAKHUWHSLXQSYKJ-ZYHUDNBSSA-N
MW303.36 g/mol
LogP0.85
Rot. Bonds3

About (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 164690025) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID164690025
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]12
InChIInChI=1S/C16H21N3O3/c20-15(19-7-10-9-22-16(21)12(10)8-19)6-5-14-11-3-1-2-4-13(11)17-18-14/h10,12H,1-9H2,(H,17,18)/t10-,12-/m1/s1
InChIKeyAKHUWHSLXQSYKJ-ZYHUDNBSSA-N
XLogP0.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

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CID 72930013
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CID 74249754
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoate
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CID 50950603
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CID 163309800
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72912517
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CID 154918244

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 164690025) is (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is O=C1OC[C@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is AKHUWHSLXQSYKJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15(19-7-10-9-22-16(21)12(10)8-19)6-5-14-11-3-1-2-4-13(11)17-18-14/h10,12H,1-9H2,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 303.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 164690025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).