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

C25H28N4O — CID 66875961

IUPACN-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide
SMILESCCNC(=O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1
InChIInChI=1S/C25H28N4O/c1-2-26-25(30)23-8-5-11-27-24(23)29-16-21-14-28(15-22(21)17-29)13-18-9-10-19-6-3-4-7-20(19)12-18/h3-12,21-22H,2,13-17H2,1H3,(H,26,30)
InChIKeyLYTUVISOJWULEI-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.55
Rot. Bonds5

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

N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide (PubChem CID 66875961) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide
PubChem CID66875961
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide
SMILESCCNC(=O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1
InChIInChI=1S/C25H28N4O/c1-2-26-25(30)23-8-5-11-27-24(23)29-16-21-14-28(15-22(21)17-29)13-18-9-10-19-6-3-4-7-20(19)12-18/h3-12,21-22H,2,13-17H2,1H3,(H,26,30)
InChIKeyLYTUVISOJWULEI-UHFFFAOYSA-N
XLogP3.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 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) is N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide is CCNC(=O)c1cccnc1N1CC2CN(Cc3ccc4ccccc4c3)CC2C1.
What is the InChIKey of N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide?
The InChIKey is LYTUVISOJWULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-26-25(30)23-8-5-11-27-24(23)29-16-21-14-28(15-22(21)17-29)13-18-9-10-19-6-3-4-7-20(19)12-18/h3-12,21-22H,2,13-17H2,1H3,(H,26,30).
What are the key properties of N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide?
N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66875961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).