cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide

C41H55N11O3 — CID 177346761

About cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide

cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide (PubChem CID 177346761) has the molecular formula C41H55N11O3 and a molecular weight of 749.97 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide.

Molecular Properties

• Compound Name: cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
• PubChem CID: 177346761
• Molecular Formula: C41H55N11O3
• Molecular Weight: 749.97 g/mol
• Exact Mass: 749.45
• IUPAC Name: cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCC(C)C4)n3)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1
• InChI: InChI=1S/C37H49N11O2.C4H6O/c1-5-31-35-27(17-41-48(35)25-20-46(21-25)19-24-8-6-11-29(42-24)37(50)47-15-14-22(2)18-47)26-9-7-10-28(34(26)45(31)4)44-30(16-32(38)40-3)33(39)36(49)43-23-12-13-23;5-3-4-1-2-4/h6-11,16-17,22-23,25,31,40,44H,5,12-15,18-21,38-39H2,1-4H3,(H,43,49);3-4H,1-2H2/b32-16+,33-30+
• InChIKey: DKEABEFLIVCUKN-QMMBNDHJSA-N
• XLogP: 3.86
• TPSA: 179.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.97
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The IUPAC name of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide (CID 177346761) is cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide.

What is the SMILES notation for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The canonical SMILES for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide is CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCC(C)C4)n3)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1.

What is the InChIKey of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The InChIKey is DKEABEFLIVCUKN-QMMBNDHJSA-N. The full InChI is InChI=1S/C37H49N11O2.C4H6O/c1-5-31-35-27(17-41-48(35)25-20-46(21-25)19-24-8-6-11-29(42-24)37(50)47-15-14-22(2)18-47)26-9-7-10-28(34(26)45(31)4)44-30(16-32(38)40-3)33(39)36(49)43-23-12-13-23;5-3-4-1-2-4/h6-11,16-17,22-23,25,31,40,44H,5,12-15,18-21,38-39H2,1-4H3,(H,43,49);3-4H,1-2H2/b32-16+,33-30+;.

What are the key properties of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide has a molecular weight of 749.97 g/mol, XLogP of 3.86, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide is sourced from PubChem (CID 177346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).