1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide

C31H31N5O2 — CID 155565645

About 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide

1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 155565645) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 155565645
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1ccc(CN2Cc3c(C(=O)NCc4cccc5ccccc45)nn(CCN)c3C2)c2ccccc12
• InChI: InChI=1S/C31H31N5O2/c1-38-29-14-13-23(25-11-4-5-12-26(25)29)18-35-19-27-28(20-35)36(16-15-32)34-30(27)31(37)33-17-22-9-6-8-21-7-2-3-10-24(21)22/h2-14H,15-20,32H2,1H3,(H,33,37)
• InChIKey: ULKWQMAYOHHZRF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide (CID 155565645) is 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide is COc1ccc(CN2Cc3c(C(=O)NCc4cccc5ccccc45)nn(CCN)c3C2)c2ccccc12.

What is the InChIKey of 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?

The InChIKey is ULKWQMAYOHHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-38-29-14-13-23(25-11-4-5-12-26(25)29)18-35-19-27-28(20-35)36(16-15-32)34-30(27)31(37)33-17-22-9-6-8-21-7-2-3-10-24(21)22/h2-14H,15-20,32H2,1H3,(H,33,37).

What are the key properties of 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?

1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155565645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).