[6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide

C39H53N11O4 — CID 177347589

About [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide

[6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide (PubChem CID 177347589) has the molecular formula C39H53N11O4 and a molecular weight of 739.93 g/mol. Its IUPAC name is [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide.

Molecular Properties

• Compound Name: [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide
• PubChem CID: 177347589
• Molecular Formula: C39H53N11O4
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.43
• IUPAC Name: [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CC(OC)C4)n3)C2)-c2cccc(NC(/C=C(\N)C3CC3)=C(/N)C3CC3)c2N1C.NC=O.NC=O
• InChI: InChI=1S/C37H47N9O2.2CH3NO/c1-4-33-36-28(27-8-6-9-30(35(27)43(33)2)42-32(34(39)23-13-14-23)15-29(38)22-11-12-22)16-40-46(36)25-18-44(19-25)17-24-7-5-10-31(41-24)37(47)45-20-26(21-45)48-3;2*2-1-3/h5-10,15-16,22-23,25-26,33,42H,4,11-14,17-21,38-39H2,1-3H3;2*1H,(H2,2,3)/b29-15-,34-32+
• InChIKey: YQUSNZVLMFGMSU-CKXIISIUSA-N
• XLogP: 2.82
• TPSA: 216.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide?

The IUPAC name of [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide (CID 177347589) is [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide.

What is the SMILES notation for [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide?

The canonical SMILES for [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide is CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CC(OC)C4)n3)C2)-c2cccc(NC(/C=C(\N)C3CC3)=C(/N)C3CC3)c2N1C.NC=O.NC=O.

What is the InChIKey of [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide?

The InChIKey is YQUSNZVLMFGMSU-CKXIISIUSA-N. The full InChI is InChI=1S/C37H47N9O2.2CH3NO/c1-4-33-36-28(27-8-6-9-30(35(27)43(33)2)42-32(34(39)23-13-14-23)15-29(38)22-11-12-22)16-40-46(36)25-18-44(19-25)17-24-7-5-10-31(41-24)37(47)45-20-26(21-45)48-3;2*2-1-3/h5-10,15-16,22-23,25-26,33,42H,4,11-14,17-21,38-39H2,1-3H3;2*1H,(H2,2,3)/b29-15-,34-32+;;.

What are the key properties of [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide?

[6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide has a molecular weight of 739.93 g/mol, XLogP of 2.82, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide is sourced from PubChem (CID 177347589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).