2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid

C23H23N3O2 — CID 66876216

IUPAC2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1
InChIInChI=1S/C23H23N3O2/c27-23(28)21-6-3-9-24-22(21)26-14-19-12-25(13-20(19)15-26)11-16-7-8-17-4-1-2-5-18(17)10-16/h1-10,19-20H,11-15H2,(H,27,28)
InChIKeyPYDWUAZDFLKLHR-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid

2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid (PubChem CID 66876216) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid
PubChem CID66876216
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1
InChIInChI=1S/C23H23N3O2/c27-23(28)21-6-3-9-24-22(21)26-14-19-12-25(13-20(19)15-26)11-16-7-8-17-4-1-2-5-18(17)10-16/h1-10,19-20H,11-15H2,(H,27,28)
InChIKeyPYDWUAZDFLKLHR-UHFFFAOYSA-N
XLogP3.50
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide
CID 66875961
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
N-hydroxy-6-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide
CID 59367597
2-(3,4-dimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 79181220
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]pyridine-3-carboxamide
CID 50983878
2-(3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)pyridine-3-carboxamide
CID 75595348
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-(11-benzyl-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl)pyridine-3-carboxylic acid
CID 155965630
2-[4-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306618
2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306651

Frequently Asked Questions

What is the IUPAC name of 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid (CID 66876216) is 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1.
What is the InChIKey of 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is PYDWUAZDFLKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-23(28)21-6-3-9-24-22(21)26-14-19-12-25(13-20(19)15-26)11-16-7-8-17-4-1-2-5-18(17)10-16/h1-10,19-20H,11-15H2,(H,27,28).
What are the key properties of 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid?
2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).