(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

C28H41N5O2 — CID 56852371

About (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 56852371) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 56852371
• Molecular Formula: C28H41N5O2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.33
• IUPAC Name: (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2nccn2C)C1
• InChI: InChI=1S/C28H41N5O2/c1-31-13-4-7-25(31)10-11-30-28(34)24-15-21(17-33(18-24)19-27-29-12-14-32(27)2)20-35-26-9-8-22-5-3-6-23(22)16-26/h8-9,12,14,16,21,24-25H,3-7,10-11,13,15,17-20H2,1-2H3,(H,30,34)/t21-,24+,25?/m0/s1
• InChIKey: ABDTVIVJSXSZCX-NFJZVGLOSA-N
• XLogP: 3.03
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide (CID 56852371) is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide is CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2nccn2C)C1.

What is the InChIKey of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is ABDTVIVJSXSZCX-NFJZVGLOSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-31-13-4-7-25(31)10-11-30-28(34)24-15-21(17-33(18-24)19-27-29-12-14-32(27)2)20-35-26-9-8-22-5-3-6-23(22)16-26/h8-9,12,14,16,21,24-25H,3-7,10-11,13,15,17-20H2,1-2H3,(H,30,34)/t21-,24+,25?/m0/s1.

What are the key properties of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide?

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).