6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile

C25H26N4O4 — CID 71557322

IUPAC6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(C#N)cn4)CC3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-15-19(3-4-20-21(15)14-33-25(20)32)23(30)13-28-10-17-6-7-29(12-18(17)11-28)24(31)22-5-2-16(8-26)9-27-22/h2-5,9,17-18,23,30H,6-7,10-14H2,1H3/t17?,18?,23-/m0/s1
InChIKeyCLNGILJCXMENOY-KXXGJQBSSA-N
MW446.51 g/mol
LogP2.06
Rot. Bonds4

About 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile

6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile (PubChem CID 71557322) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile
PubChem CID71557322
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(C#N)cn4)CC3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-15-19(3-4-20-21(15)14-33-25(20)32)23(30)13-28-10-17-6-7-29(12-18(17)11-28)24(31)22-5-2-16(8-26)9-27-22/h2-5,9,17-18,23,30H,6-7,10-14H2,1H3/t17?,18?,23-/m0/s1
InChIKeyCLNGILJCXMENOY-KXXGJQBSSA-N
XLogP2.06
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile (CID 71557322) is 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(C#N)cn4)CC3C2)ccc2c1COC2=O.
What is the InChIKey of 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile?
The InChIKey is CLNGILJCXMENOY-KXXGJQBSSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-19(3-4-20-21(15)14-33-25(20)32)23(30)13-28-10-17-6-7-29(12-18(17)11-28)24(31)22-5-2-16(8-26)9-27-22/h2-5,9,17-18,23,30H,6-7,10-14H2,1H3/t17?,18?,23-/m0/s1.
What are the key properties of 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile?
6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71557322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).