5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide

C20H24N4O — CID 44517273

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIInChI=1S/C20H24N4O/c1-14(15-5-3-2-4-6-15)23-20(25)16-7-19(11-22-8-16)24-12-17-9-21-10-18(17)13-24/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,23,25)/t14-,17-,18+/m1/s1
InChIKeyMRWXXCJABKSUFB-OLMNPRSZSA-N
MW336.44 g/mol
LogP2.23
Rot. Bonds4

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide (PubChem CID 44517273) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
PubChem CID44517273
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIInChI=1S/C20H24N4O/c1-14(15-5-3-2-4-6-15)23-20(25)16-7-19(11-22-8-16)24-12-17-9-21-10-18(17)13-24/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,23,25)/t14-,17-,18+/m1/s1
InChIKeyMRWXXCJABKSUFB-OLMNPRSZSA-N
XLogP2.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide (CID 44517273) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide?
The InChIKey is MRWXXCJABKSUFB-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14(15-5-3-2-4-6-15)23-20(25)16-7-19(11-22-8-16)24-12-17-9-21-10-18(17)13-24/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,23,25)/t14-,17-,18+/m1/s1.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 44517273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).