(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C26H36N6O4 — CID 45361059

IUPAC(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1
InChIInChI=1S/C26H36N6O4/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/h2-4,6-7,10,19,22,25,33H,5,8-9,11-18H2,1H3,(H,28,35)/t19-,22+,25-/m0/s1
InChIKeySHRSMPBPXQSJOY-SWHJIRTISA-N
MW496.61 g/mol
LogP0.67
Rot. Bonds7

About (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361059) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361059
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1
InChIInChI=1S/C26H36N6O4/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/h2-4,6-7,10,19,22,25,33H,5,8-9,11-18H2,1H3,(H,28,35)/t19-,22+,25-/m0/s1
InChIKeySHRSMPBPXQSJOY-SWHJIRTISA-N
XLogP0.67
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361059) is (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1.
What is the InChIKey of (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is SHRSMPBPXQSJOY-SWHJIRTISA-N. The full InChI is InChI=1S/C26H36N6O4/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/h2-4,6-7,10,19,22,25,33H,5,8-9,11-18H2,1H3,(H,28,35)/t19-,22+,25-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 496.61 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).