2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline

C109H113N31O4S — CID 158469313

About 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline

2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline (PubChem CID 158469313) has the molecular formula C109H113N31O4S and a molecular weight of 1953.38 g/mol. Its IUPAC name is 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline.

Molecular Properties

• Compound Name: 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline
• PubChem CID: 158469313
• Molecular Formula: C109H113N31O4S
• Molecular Weight: 1953.38 g/mol
• Exact Mass: 1951.93
• IUPAC Name: 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline
• SMILES: CCS(=O)(=O)CCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1.COCCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1.COCCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1.Cn1cc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1
• InChI: InChI=1S/C30H33N7O2S.2C27H28N8O.C25H24N8/c1-4-40(38,39)13-12-37-11-10-26(34-37)16-28-31-17-23-8-9-24-19-35(2)27(29(24)30(23)33-28)15-21-6-5-7-22(14-21)25-18-32-36(3)20-25;2*1-33-16-20-5-4-18-13-29-24(12-22-8-9-35(32-22)10-11-36-3)31-26(18)25(20)27(33)19-6-7-23(28-14-19)21-15-30-34(2)17-21;1-31-14-19-5-4-17-10-27-22(8-16-9-28-32(2)13-16)30-24(17)23(19)25(31)18-6-7-21(26-11-18)20-12-29-33(3)15-20/h5-7,10-11,14,17-20H,4,8-9,12-13,15-16H2,1-3H3;2*6-9,13-17H,4-5,10-12H2,1-3H3;6-7,9-15H,4-5,8H2,1-3H3
• InChIKey: HGDQBCMFTYTJMB-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 356.67 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.38
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline?

The IUPAC name of 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline (CID 158469313) is 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline.

What is the SMILES notation for 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline?

The canonical SMILES for 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline is CCS(=O)(=O)CCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1.COCCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1.COCCn1ccc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1.Cn1cc(Cc2ncc3c(n2)-c2c(cn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1.

What is the InChIKey of 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline?

The InChIKey is HGDQBCMFTYTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S.2C27H28N8O.C25H24N8/c1-4-40(38,39)13-12-37-11-10-26(34-37)16-28-31-17-23-8-9-24-19-35(2)27(29(24)30(23)33-28)15-21-6-5-7-22(14-21)25-18-32-36(3)20-25;2*1-33-16-20-5-4-18-13-29-24(12-22-8-9-35(32-22)10-11-36-3)31-26(18)25(20)27(33)19-6-7-23(28-14-19)21-15-30-34(2)17-21;1-31-14-19-5-4-17-10-27-22(8-16-9-28-32(2)13-16)30-24(17)23(19)25(31)18-6-7-21(26-11-18)20-12-29-33(3)15-20/h5-7,10-11,14,17-20H,4,8-9,12-13,15-16H2,1-3H3;2*6-9,13-17H,4-5,10-12H2,1-3H3;6-7,9-15H,4-5,8H2,1-3H3.

What are the key properties of 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline?

2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline has a molecular weight of 1953.38 g/mol, XLogP of 14.12, 27 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline is sourced from PubChem (CID 158469313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).