N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide

C36H44N4O5 — CID 98203156

About N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide

N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide (PubChem CID 98203156) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide
• PubChem CID: 98203156
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(OC)c1
• InChI: InChI=1S/C36H44N4O5/c1-23-32(26-11-7-8-12-28(26)37-23)33-27(35(33,2)3)21-31(41)40(22-25-10-9-19-45-25)36(15-17-39(4)18-16-36)34(42)38-29-14-13-24(43-5)20-30(29)44-6/h7-14,19-20,27,33,37H,15-18,21-22H2,1-6H3,(H,38,42)/t27-,33+/m1/s1
• InChIKey: ROIRYERHUJQZFL-SYBRLPANSA-N
• XLogP: 6.35
• TPSA: 100.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide (CID 98203156) is N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The InChIKey is ROIRYERHUJQZFL-SYBRLPANSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-23-32(26-11-7-8-12-28(26)37-23)33-27(35(33,2)3)21-31(41)40(22-25-10-9-19-45-25)36(15-17-39(4)18-16-36)34(42)38-29-14-13-24(43-5)20-30(29)44-6/h7-14,19-20,27,33,37H,15-18,21-22H2,1-6H3,(H,38,42)/t27-,33+/m1/s1.

What are the key properties of N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide has a molecular weight of 612.77 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 98203156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).