6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one

C26H48N6O4+2 — CID 163132477

IUPAC6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
SMILESC[NH+]1C(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)CNC(=O)C2C1CCN2CC1CCC(CO)O1
InChIInChI=1S/C26H46N6O4/c1-29-19(5-8-24(34)31-14-12-30(13-15-31)23-4-2-3-10-27-23)16-28-26(35)25-22(29)9-11-32(25)17-20-6-7-21(18-33)36-20/h19-23,25,27,33H,2-18H2,1H3,(H,28,35)/p+2
InChIKeyURPQLTXHFSQZMF-UHFFFAOYSA-P
MW508.71 g/mol
LogP-3.02
Rot. Bonds7

About 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one

6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one (PubChem CID 163132477) has the molecular formula C26H48N6O4+2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one.

Molecular Properties

Compound Name6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
PubChem CID163132477
Molecular FormulaC26H48N6O4+2
Molecular Weight508.71 g/mol
Exact Mass508.37
IUPAC Name6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
SMILESC[NH+]1C(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)CNC(=O)C2C1CCN2CC1CCC(CO)O1
InChIInChI=1S/C26H46N6O4/c1-29-19(5-8-24(34)31-14-12-30(13-15-31)23-4-2-3-10-27-23)16-28-26(35)25-22(29)9-11-32(25)17-20-6-7-21(18-33)36-20/h19-23,25,27,33H,2-18H2,1H3,(H,28,35)/p+2
InChIKeyURPQLTXHFSQZMF-UHFFFAOYSA-P
XLogP-3.02
TPSA106.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 5-3.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one?
The IUPAC name of 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one (CID 163132477) is 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one.
What is the SMILES notation for 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one?
The canonical SMILES for 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one is C[NH+]1C(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)CNC(=O)C2C1CCN2CC1CCC(CO)O1.
What is the InChIKey of 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one?
The InChIKey is URPQLTXHFSQZMF-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H46N6O4/c1-29-19(5-8-24(34)31-14-12-30(13-15-31)23-4-2-3-10-27-23)16-28-26(35)25-22(29)9-11-32(25)17-20-6-7-21(18-33)36-20/h19-23,25,27,33H,2-18H2,1H3,(H,28,35)/p+2.
What are the key properties of 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one?
6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one has a molecular weight of 508.71 g/mol, XLogP of -3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one is sourced from PubChem (CID 163132477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).