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

C22H24N2O6 — CID 58757589

IUPACbenzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C22H24N2O6/c1-28-18-11-15-17(12-19(18)29-2)24(21(26)16-9-6-10-23(16)20(15)25)22(27)30-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16,21,26H,6,9-10,13H2,1-2H3/t16-,21-/m0/s1
InChIKeyKXNMCMBOWBJFCG-KKSFZXQISA-N
MW412.44 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 58757589) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58757589
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namebenzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C22H24N2O6/c1-28-18-11-15-17(12-19(18)29-2)24(21(26)16-9-6-10-23(16)20(15)25)22(27)30-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16,21,26H,6,9-10,13H2,1-2H3/t16-,21-/m0/s1
InChIKeyKXNMCMBOWBJFCG-KKSFZXQISA-N
XLogP2.78
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
CID 101111493
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
2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 23574474
(4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 142286998
bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate
CID 58757608
benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 162138663
(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159689140
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146473452
[4-(tert-butyldisulfanyl)phenyl]methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 134254834
prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145400034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)N(C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O.
What is the InChIKey of 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?
The InChIKey is KXNMCMBOWBJFCG-KKSFZXQISA-N. The full InChI is InChI=1S/C22H24N2O6/c1-28-18-11-15-17(12-19(18)29-2)24(21(26)16-9-6-10-23(16)20(15)25)22(27)30-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16,21,26H,6,9-10,13H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58757589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).