N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

C40H52N12O3 — CID 177348946

About N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (PubChem CID 177348946) has the molecular formula C40H52N12O3 and a molecular weight of 748.94 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• PubChem CID: 177348946
• Molecular Formula: C40H52N12O3
• Molecular Weight: 748.94 g/mol
• Exact Mass: 748.43
• IUPAC Name: N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• SMILES: CC[C@@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCN(C)CC4)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C40H52N12O3/c1-4-33-37-29(20-43-52(37)27-22-50(23-27)21-26-7-5-10-31(44-26)40(55)51-17-15-48(2)16-18-51)28-8-6-9-30(36(28)49(33)3)46-32(35(42)39(54)45-25-13-14-25)19-34(41)47-38(53)24-11-12-24/h5-10,19-20,24-25,27,33,46H,4,11-18,21-23,41-42H2,1-3H3,(H,45,54)(H,47,53)/b34-19+,35-32+/t33-/m1/s1
• InChIKey: XYNGJOTUUGTKIP-QMWGWAGUSA-N
• XLogP: 2.48
• TPSA: 183.01 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	748.94
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (CID 177348946) is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is CC[C@@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCN(C)CC4)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.

What is the InChIKey of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The InChIKey is XYNGJOTUUGTKIP-QMWGWAGUSA-N. The full InChI is InChI=1S/C40H52N12O3/c1-4-33-37-29(20-43-52(37)27-22-50(23-27)21-26-7-5-10-31(44-26)40(55)51-17-15-48(2)16-18-51)28-8-6-9-30(36(28)49(33)3)46-32(35(42)39(54)45-25-13-14-25)19-34(41)47-38(53)24-11-12-24/h5-10,19-20,24-25,27,33,46H,4,11-18,21-23,41-42H2,1-3H3,(H,45,54)(H,47,53)/b34-19+,35-32+/t33-/m1/s1.

What are the key properties of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide has a molecular weight of 748.94 g/mol, XLogP of 2.48, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is sourced from PubChem (CID 177348946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).