4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide

C32H31N9O4 — CID 143817820

About 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143817820) has the molecular formula C32H31N9O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143817820
• Molecular Formula: C32H31N9O4
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1c(C2=NNNN2)ccc2c1CCC2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(C)c(=O)c2=O)CC3)ncn1
• InChI: InChI=1S/C32H31N9O4/c1-16-21-7-8-24(23(21)6-5-22(16)30-37-39-40-38-30)36-32(45)26-12-25(34-15-35-26)31(44)33-13-18-3-4-19-9-10-41(14-20(19)11-18)27-17(2)28(42)29(27)43/h3-6,11-12,15,24,39-40H,7-10,13-14H2,1-2H3,(H,33,44)(H,36,45)(H,37,38)
• InChIKey: OETBCAZHHARTFG-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 169.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide (CID 143817820) is 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide is Cc1c(C2=NNNN2)ccc2c1CCC2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(C)c(=O)c2=O)CC3)ncn1.

What is the InChIKey of 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is OETBCAZHHARTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O4/c1-16-21-7-8-24(23(21)6-5-22(16)30-37-39-40-38-30)36-32(45)26-12-25(34-15-35-26)31(44)33-13-18-3-4-19-9-10-41(14-20(19)11-18)27-17(2)28(42)29(27)43/h3-6,11-12,15,24,39-40H,7-10,13-14H2,1-2H3,(H,33,44)(H,36,45)(H,37,38).

What are the key properties of 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide?

4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 605.66 g/mol, XLogP of 0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143817820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).