1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane

C30H38N6O3 — CID 144825643

About 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane

1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane (PubChem CID 144825643) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane
• PubChem CID: 144825643
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane
• SMILES: CC.CC.[H]/N=C(/c1ccc(N2CC3(CC3)c3c(C(N)=O)nn(-c4ccc5c(c4)CCO5)c3C2=O)cc1)N(C)C
• InChI: InChI=1S/C26H26N6O3.2C2H6/c1-30(2)23(27)15-3-5-17(6-4-15)31-14-26(10-11-26)20-21(24(28)33)29-32(22(20)25(31)34)18-7-8-19-16(13-18)9-12-35-19;2*1-2/h3-8,13,27H,9-12,14H2,1-2H3,(H2,28,33);2*1-2H3/b27-23-
• InChIKey: JEKJNLFQWXPYEX-CJCCHCNLSA-N
• XLogP: 4.54
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane (CID 144825643) is 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane is CC.CC.[H]/N=C(/c1ccc(N2CC3(CC3)c3c(C(N)=O)nn(-c4ccc5c(c4)CCO5)c3C2=O)cc1)N(C)C.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane?

The InChIKey is JEKJNLFQWXPYEX-CJCCHCNLSA-N. The full InChI is InChI=1S/C26H26N6O3.2C2H6/c1-30(2)23(27)15-3-5-17(6-4-15)31-14-26(10-11-26)20-21(24(28)33)29-32(22(20)25(31)34)18-7-8-19-16(13-18)9-12-35-19;2*1-2/h3-8,13,27H,9-12,14H2,1-2H3,(H2,28,33);2*1-2H3/b27-23-;;.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane?

1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane has a molecular weight of 530.67 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-6-[4-(N,N-dimethylcarbamimidoyl)phenyl]-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide;ethane is sourced from PubChem (CID 144825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).