N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine

C42H55N11O3 — CID 177346956

About N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine

N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine (PubChem CID 177346956) has the molecular formula C42H55N11O3 and a molecular weight of 761.98 g/mol. Its IUPAC name is N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine
• PubChem CID: 177346956
• Molecular Formula: C42H55N11O3
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.45
• IUPAC Name: N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)NC4C=CCCC4)n3)C2)-c2cccc(NC(=C/C(N)=N/C(=O)C3CC3)/C(N)=C\O)c2N1C.CNC1CC1
• InChI: InChI=1S/C38H46N10O3.C4H9N/c1-3-33-36-28(27-12-8-13-30(35(27)46(33)2)44-32(29(39)22-49)17-34(40)45-37(50)23-15-16-23)18-41-48(36)26-20-47(21-26)19-25-11-7-14-31(42-25)38(51)43-24-9-5-4-6-10-24;1-5-4-2-3-4/h5,7-9,11-14,17-18,22-24,26,33,44,49H,3-4,6,10,15-16,19-21,39H2,1-2H3,(H,43,51)(H2,40,45,50);4-5H,2-3H2,1H3/b29-22+,32-17+
• InChIKey: CWLKTJALLIOVMP-DBNSLPQPSA-N
• XLogP: 5.06
• TPSA: 192.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine?

The IUPAC name of N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine (CID 177346956) is N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine.

What is the SMILES notation for N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine?

The canonical SMILES for N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine is CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)NC4C=CCCC4)n3)C2)-c2cccc(NC(=C/C(N)=N/C(=O)C3CC3)/C(N)=C\O)c2N1C.CNC1CC1.

What is the InChIKey of N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine?

The InChIKey is CWLKTJALLIOVMP-DBNSLPQPSA-N. The full InChI is InChI=1S/C38H46N10O3.C4H9N/c1-3-33-36-28(27-12-8-13-30(35(27)46(33)2)44-32(29(39)22-49)17-34(40)45-37(50)23-15-16-23)18-41-48(36)26-20-47(21-26)19-25-11-7-14-31(42-25)38(51)43-24-9-5-4-6-10-24;1-5-4-2-3-4/h5,7-9,11-14,17-18,22-24,26,33,44,49H,3-4,6,10,15-16,19-21,39H2,1-2H3,(H,43,51)(H2,40,45,50);4-5H,2-3H2,1H3/b29-22+,32-17+;.

What are the key properties of N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine?

N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine has a molecular weight of 761.98 g/mol, XLogP of 5.06, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohex-2-en-1-yl-6-[[3-[6-[[(1E,3E)-2,5-diamino-5-(cyclopropanecarbonylimino)-1-hydroxypenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]pyridine-2-carboxamide;N-methylcyclopropanamine is sourced from PubChem (CID 177346956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).