(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C19H30N6O3 — CID 28961144

IUPAC(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1
InChIInChI=1S/C19H30N6O3/c1-23-13(2-3-17(27)24-8-4-14(26)11-24)10-22-19(28)18-15(23)5-9-25(18)12-16-20-6-7-21-16/h6-7,13-15,18,26H,2-5,8-12H2,1H3,(H,20,21)(H,22,28)/t13-,14+,15+,18-/m0/s1
InChIKeyHITKEJYWLJMHCU-BORJPKMPSA-N
MW390.49 g/mol
LogP-0.84
Rot. Bonds5

About (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 28961144) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID28961144
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1
InChIInChI=1S/C19H30N6O3/c1-23-13(2-3-17(27)24-8-4-14(26)11-24)10-22-19(28)18-15(23)5-9-25(18)12-16-20-6-7-21-16/h6-7,13-15,18,26H,2-5,8-12H2,1H3,(H,20,21)(H,22,28)/t13-,14+,15+,18-/m0/s1
InChIKeyHITKEJYWLJMHCU-BORJPKMPSA-N
XLogP-0.84
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-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)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 28961144) is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-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)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1.
What is the InChIKey of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is HITKEJYWLJMHCU-BORJPKMPSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-23-13(2-3-17(27)24-8-4-14(26)11-24)10-22-19(28)18-15(23)5-9-25(18)12-16-20-6-7-21-16/h6-7,13-15,18,26H,2-5,8-12H2,1H3,(H,20,21)(H,22,28)/t13-,14+,15+,18-/m0/s1.
What are the key properties of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 390.49 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 28961144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).