1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde

C50H60N6O10 — CID 144926433

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde (PubChem CID 144926433) has the molecular formula C50H60N6O10 and a molecular weight of 905.06 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde
• PubChem CID: 144926433
• Molecular Formula: C50H60N6O10
• Molecular Weight: 905.06 g/mol
• Exact Mass: 904.44
• IUPAC Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde
• SMILES: CCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(CC)OC)N(C)C2.CN1CCC(C=O)CC1.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CC=O)cc1
• InChI: InChI=1S/C24H26N2O5.C19H21N3O4.C7H13NO/c1-5-16-17-9-15(28)7-8-20(17)25-22-18(16)11-26(3)21(22)10-19-14(12-27)13-31-23(29)24(19,6-2)30-4;1-11(2)14-9-15(17(25)10-16(14)24)18(20)22(19(21)26)13-5-3-12(4-6-13)7-8-23;1-8-4-2-7(6-9)3-5-8/h7-10,12,28H,5-6,11,13H2,1-4H3;3-6,8-11,20,24-25H,7H2,1-2H3,(H2,21,26);6-7H,2-5H2,1H3/b21-10+;20-18+
• InChIKey: ZOPQFQQNCMYUDC-XUTMTARVSA-N
• XLogP: 6.54
• TPSA: 236.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.06
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde?

The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde (CID 144926433) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde.

What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde?

The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde is CCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(CC)OC)N(C)C2.CN1CCC(C=O)CC1.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CC=O)cc1.

What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde?

The InChIKey is ZOPQFQQNCMYUDC-XUTMTARVSA-N. The full InChI is InChI=1S/C24H26N2O5.C19H21N3O4.C7H13NO/c1-5-16-17-9-15(28)7-8-20(17)25-22-18(16)11-26(3)21(22)10-19-14(12-27)13-31-23(29)24(19,6-2)30-4;1-11(2)14-9-15(17(25)10-16(14)24)18(20)22(19(21)26)13-5-3-12(4-6-13)7-8-23;1-8-4-2-7(6-9)3-5-8/h7-10,12,28H,5-6,11,13H2,1-4H3;3-6,8-11,20,24-25H,7H2,1-2H3,(H2,21,26);6-7H,2-5H2,1H3/b21-10+;20-18+;.

What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde?

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde has a molecular weight of 905.06 g/mol, XLogP of 6.54, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-(2-oxoethyl)phenyl]urea;5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-5-methoxy-6-oxo-2H-pyran-3-carbaldehyde;1-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 144926433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).