1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide

C26H31N7O — CID 166753492

About 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide

1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide (PubChem CID 166753492) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide
• PubChem CID: 166753492
• Molecular Formula: C26H31N7O
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.26
• IUPAC Name: 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide
• SMILES: C/N=C/c1c(N2CC3CC3C2)ccc(Cn2cc(C(=O)N[C@@H]3CCc4c3ncn4C)cn2)c1C
• InChI: InChI=1S/C26H31N7O/c1-16-17(4-6-23(21(16)10-27-2)32-11-18-8-19(18)12-32)13-33-14-20(9-29-33)26(34)30-22-5-7-24-25(22)28-15-31(24)3/h4,6,9-10,14-15,18-19,22H,5,7-8,11-13H2,1-3H3,(H,30,34)/b27-10+/t18?,19?,22-/m1/s1
• InChIKey: JOINMTGRBVBBRH-BIEDFKICSA-N
• XLogP: 2.90
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide (CID 166753492) is 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide is C/N=C/c1c(N2CC3CC3C2)ccc(Cn2cc(C(=O)N[C@@H]3CCc4c3ncn4C)cn2)c1C.

What is the InChIKey of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?

The InChIKey is JOINMTGRBVBBRH-BIEDFKICSA-N. The full InChI is InChI=1S/C26H31N7O/c1-16-17(4-6-23(21(16)10-27-2)32-11-18-8-19(18)12-32)13-33-14-20(9-29-33)26(34)30-22-5-7-24-25(22)28-15-31(24)3/h4,6,9-10,14-15,18-19,22H,5,7-8,11-13H2,1-3H3,(H,30,34)/b27-10+/t18?,19?,22-/m1/s1.

What are the key properties of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?

1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-(methyliminomethyl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166753492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).