2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline

C32H33N5O2 — CID 145254204

About 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline

2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline (PubChem CID 145254204) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline.

Molecular Properties

• Compound Name: 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline
• PubChem CID: 145254204
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline
• SMILES: [H]/N=C(\c1cc2c([nH]1)CC(C)=CC=C2c1ccoc1)c1cc(-c2cncc(OCCN3CCCC3)c2)ccc1N
• InChI: InChI=1S/C32H33N5O2/c1-21-4-6-26(23-8-12-38-20-23)27-17-31(36-30(27)14-21)32(34)28-16-22(5-7-29(28)33)24-15-25(19-35-18-24)39-13-11-37-9-2-3-10-37/h4-8,12,15-20,34,36H,2-3,9-11,13-14,33H2,1H3/b34-32-
• InChIKey: HLNGVBPFWJZSBM-YJKCNMNRSA-N
• XLogP: 6.08
• TPSA: 104.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline?

The IUPAC name of 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline (CID 145254204) is 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline.

What is the SMILES notation for 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline?

The canonical SMILES for 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline is [H]/N=C(\c1cc2c([nH]1)CC(C)=CC=C2c1ccoc1)c1cc(-c2cncc(OCCN3CCCC3)c2)ccc1N.

What is the InChIKey of 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline?

The InChIKey is HLNGVBPFWJZSBM-YJKCNMNRSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-21-4-6-26(23-8-12-38-20-23)27-17-31(36-30(27)14-21)32(34)28-16-22(5-7-29(28)33)24-15-25(19-35-18-24)39-13-11-37-9-2-3-10-37/h4-8,12,15-20,34,36H,2-3,9-11,13-14,33H2,1H3/b34-32-.

What are the key properties of 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline?

2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline has a molecular weight of 519.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline is sourced from PubChem (CID 145254204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).