(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H19N3O4 — CID 171782415

IUPAC(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N(C(=O)CN)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C15H19N3O4/c1-22-13-5-10-11(6-12(13)19)18(14(20)7-16)8-9-3-2-4-17(9)15(10)21/h5-6,9,19H,2-4,7-8,16H2,1H3/t9-/m0/s1
InChIKeyVOHBJBYUJZDLHL-VIFPVBQESA-N
MW305.33 g/mol
LogP0.31
Rot. Bonds2

About (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 171782415) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID171782415
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N(C(=O)CN)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C15H19N3O4/c1-22-13-5-10-11(6-12(13)19)18(14(20)7-16)8-9-3-2-4-17(9)15(10)21/h5-6,9,19H,2-4,7-8,16H2,1H3/t9-/m0/s1
InChIKeyVOHBJBYUJZDLHL-VIFPVBQESA-N
XLogP0.31
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Launch Full Analysis

Related Compounds

5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 143309826
[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
CID 126689852
tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146510736
9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013880
benzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58757589
prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 171854065
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
3-[5-[(5-carboxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 172786597
6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 11113193
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 92707721
(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one
CID 138633267
prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159161382

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 171782415) is (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1O)N(C(=O)CN)C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is VOHBJBYUJZDLHL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3O4/c1-22-13-5-10-11(6-12(13)19)18(14(20)7-16)8-9-3-2-4-17(9)15(10)21/h5-6,9,19H,2-4,7-8,16H2,1H3/t9-/m0/s1.
What are the key properties of (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 305.33 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 171782415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).