1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

C28H49Cl2N5O3 — CID 126505625

About 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 126505625) has the molecular formula C28H49Cl2N5O3 and a molecular weight of 574.64 g/mol. Its IUPAC name is 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
• PubChem CID: 126505625
• Molecular Formula: C28H49Cl2N5O3
• Molecular Weight: 574.64 g/mol
• Exact Mass: 573.32
• IUPAC Name: 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
• SMILES: CCCCc1cc2c(nc1CO)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C.Cl.Cl
• InChI: InChI=1S/C28H47N5O3.2ClH/c1-7-8-9-22-10-25-27(30-24(22)15-34)28(5,6)18-33(25)26(35)14-31-12-19(2)29-11-23(31)13-32-20(3)16-36-17-21(32)4;;/h10,19-21,23,29,34H,7-9,11-18H2,1-6H3;2*1H/t19-,20-,21-,23-;;/m1../s1
• InChIKey: IHDPMUUTAHYSTQ-QAYGEXRBSA-N
• XLogP: 3.16
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?

The IUPAC name of 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (CID 126505625) is 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.

What is the SMILES notation for 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?

The canonical SMILES for 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is CCCCc1cc2c(nc1CO)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C.Cl.Cl.

What is the InChIKey of 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?

The InChIKey is IHDPMUUTAHYSTQ-QAYGEXRBSA-N. The full InChI is InChI=1S/C28H47N5O3.2ClH/c1-7-8-9-22-10-25-27(30-24(22)15-34)28(5,6)18-33(25)26(35)14-31-12-19(2)29-11-23(31)13-32-20(3)16-36-17-21(32)4;;/h10,19-21,23,29,34H,7-9,11-18H2,1-6H3;2*1H/t19-,20-,21-,23-;;/m1../s1.

What are the key properties of 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?

1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 574.64 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 126505625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).