4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide

C39H51N7O3 — CID 146612700

About 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide

4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 146612700) has the molecular formula C39H51N7O3 and a molecular weight of 665.88 g/mol. Its IUPAC name is 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 146612700
• Molecular Formula: C39H51N7O3
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.41
• IUPAC Name: 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
• SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)Nc1ccccn1)C2)C(=O)C1(C)CCN(CC2CCNCC2)CC1
• InChI: InChI=1S/C39H51N7O3/c1-39(14-19-45(20-15-39)25-28-12-17-41-18-13-28)38(49)46(26-31-8-4-3-7-30(31)24-40-2)27-36(47)43-34-11-10-29-21-33(22-32(29)23-34)37(48)44-35-9-5-6-16-42-35/h3-11,16,23,28,33,40-41H,12-15,17-22,24-27H2,1-2H3,(H,43,47)(H,42,44,48)/t33-/m1/s1
• InChIKey: RSYDXLDZEINULH-MGBGTMOVSA-N
• XLogP: 4.22
• TPSA: 118.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide (CID 146612700) is 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)Nc1ccccn1)C2)C(=O)C1(C)CCN(CC2CCNCC2)CC1.

What is the InChIKey of 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide?

The InChIKey is RSYDXLDZEINULH-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H51N7O3/c1-39(14-19-45(20-15-39)25-28-12-17-41-18-13-28)38(49)46(26-31-8-4-3-7-30(31)24-40-2)27-36(47)43-34-11-10-29-21-33(22-32(29)23-34)37(48)44-35-9-5-6-16-42-35/h3-11,16,23,28,33,40-41H,12-15,17-22,24-27H2,1-2H3,(H,43,47)(H,42,44,48)/t33-/m1/s1.

What are the key properties of 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide?

4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 665.88 g/mol, XLogP of 4.22, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 146612700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).