(2S,5aS,8aR)-6-[(4-hydroxyphenyl)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

C27H36N6O3 — CID 45361062

IUPAC(2S,5aS,8aR)-6-[(4-hydroxyphenyl)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(O)cc1
InChIInChI=1S/C27H36N6O3/c1-30-21(7-10-25(35)32-16-14-31(15-17-32)24-4-2-3-12-28-24)18-29-27(36)26-23(30)11-13-33(26)19-20-5-8-22(34)9-6-20/h2-6,8-9,12,21,23,26,34H,7,10-11,13-19H2,1H3,(H,29,36)/t21-,23+,26-/m0/s1
InChIKeyMTFXAAYYWDZTMZ-SYVJQLTCSA-N
MW492.62 g/mol
LogP1.29
Rot. Bonds6

About (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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 45361062) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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 CID45361062
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name(2S,5aS,8aR)-6-[(4-hydroxyphenyl)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(O)cc1
InChIInChI=1S/C27H36N6O3/c1-30-21(7-10-25(35)32-16-14-31(15-17-32)24-4-2-3-12-28-24)18-29-27(36)26-23(30)11-13-33(26)19-20-5-8-22(34)9-6-20/h2-6,8-9,12,21,23,26,34H,7,10-11,13-19H2,1H3,(H,29,36)/t21-,23+,26-/m0/s1
InChIKeyMTFXAAYYWDZTMZ-SYVJQLTCSA-N
XLogP1.29
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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 45361062) is (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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(O)cc1.
What is the InChIKey of (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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 MTFXAAYYWDZTMZ-SYVJQLTCSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-30-21(7-10-25(35)32-16-14-31(15-17-32)24-4-2-3-12-28-24)18-29-27(36)26-23(30)11-13-33(26)19-20-5-8-22(34)9-6-20/h2-6,8-9,12,21,23,26,34H,7,10-11,13-19H2,1H3,(H,29,36)/t21-,23+,26-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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 492.62 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-[(4-hydroxyphenyl)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 45361062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).