N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

C28H28N4O5 — CID 51069470

About N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 51069470) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 51069470
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: COc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(C(Cc2ccccc2)C(=O)NCc2ccco2)C3)cc1
• InChI: InChI=1S/C28H28N4O5/c1-31-23-17-32(27(34)24(23)25(30-28(31)35)19-10-12-20(36-2)13-11-19)22(15-18-7-4-3-5-8-18)26(33)29-16-21-9-6-14-37-21/h3-14,22,25H,15-17H2,1-2H3,(H,29,33)(H,30,35)
• InChIKey: RHYCOVCNECCJNR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 51069470) is N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is COc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(C(Cc2ccccc2)C(=O)NCc2ccco2)C3)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The InChIKey is RHYCOVCNECCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-31-23-17-32(27(34)24(23)25(30-28(31)35)19-10-12-20(36-2)13-11-19)22(15-18-7-4-3-5-8-18)26(33)29-16-21-9-6-14-37-21/h3-14,22,25H,15-17H2,1-2H3,(H,29,33)(H,30,35).

What are the key properties of N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 500.56 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 51069470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).