6-[(4-methoxycyclohexyl)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

C28H52N6O3+2 — CID 163143437

IUPAC6-[(4-methoxycyclohexyl)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
SMILESCOC1CCC(CN2CCC3C2C(=O)NCC(CCC(=O)N2CCN(C4CCCC[NH2+]4)CC2)[NH+]3C)CC1
InChIInChI=1S/C28H50N6O3/c1-31-22(8-11-26(35)33-17-15-32(16-18-33)25-5-3-4-13-29-25)19-30-28(36)27-24(31)12-14-34(27)20-21-6-9-23(37-2)10-7-21/h21-25,27,29H,3-20H2,1-2H3,(H,30,36)/p+2
InChIKeyVTOVCQSIXCOYTH-UHFFFAOYSA-P
MW520.76 g/mol
LogP-1.35
Rot. Bonds7

About 6-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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 163143437) has the molecular formula C28H52N6O3+2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 6-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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 CID163143437
Molecular FormulaC28H52N6O3+2
Molecular Weight520.76 g/mol
Exact Mass520.41
IUPAC Name6-[(4-methoxycyclohexyl)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
SMILESCOC1CCC(CN2CCC3C2C(=O)NCC(CCC(=O)N2CCN(C4CCCC[NH2+]4)CC2)[NH+]3C)CC1
InChIInChI=1S/C28H50N6O3/c1-31-22(8-11-26(35)33-17-15-32(16-18-33)25-5-3-4-13-29-25)19-30-28(36)27-24(31)12-14-34(27)20-21-6-9-23(37-2)10-7-21/h21-25,27,29H,3-20H2,1-2H3,(H,30,36)/p+2
InChIKeyVTOVCQSIXCOYTH-UHFFFAOYSA-P
XLogP-1.35
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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 163143437) is 6-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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 COC1CCC(CN2CCC3C2C(=O)NCC(CCC(=O)N2CCN(C4CCCC[NH2+]4)CC2)[NH+]3C)CC1.
What is the InChIKey of 6-[(4-methoxycyclohexyl)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 VTOVCQSIXCOYTH-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H50N6O3/c1-31-22(8-11-26(35)33-17-15-32(16-18-33)25-5-3-4-13-29-25)19-30-28(36)27-24(31)12-14-34(27)20-21-6-9-23(37-2)10-7-21/h21-25,27,29H,3-20H2,1-2H3,(H,30,36)/p+2.
What are the key properties of 6-[(4-methoxycyclohexyl)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-[(4-methoxycyclohexyl)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 520.76 g/mol, XLogP of -1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxycyclohexyl)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 163143437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).