tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C25H30N2O5 — CID 146510736

IUPACtert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)OC(C)(C)C)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(29)27-15-18-11-8-12-26(18)23(28)19-13-21(30-4)22(14-20(19)27)31-16-17-9-6-5-7-10-17/h5-7,9-10,13-14,18H,8,11-12,15-16H2,1-4H3/t18-/m0/s1
InChIKeyTXKKCQZPRQUAPX-SFHVURJKSA-N
MW438.52 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 146510736) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID146510736
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nametert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)OC(C)(C)C)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(29)27-15-18-11-8-12-26(18)23(28)19-13-21(30-4)22(14-20(19)27)31-16-17-9-6-5-7-10-17/h5-7,9-10,13-14,18H,8,11-12,15-16H2,1-4H3/t18-/m0/s1
InChIKeyTXKKCQZPRQUAPX-SFHVURJKSA-N
XLogP4.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

(6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 163463346
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
tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 90435945
(4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 155704684
tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 131747811
(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
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
[(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
6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 10864385
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
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
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 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) is tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCc1ccccc1)N(C(=O)OC(C)(C)C)C[C@@H]1CCCN1C2=O.
What is the InChIKey of tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is TXKKCQZPRQUAPX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-25(2,3)32-24(29)27-15-18-11-8-12-26(18)23(28)19-13-21(30-4)22(14-20(19)27)31-16-17-9-6-5-7-10-17/h5-7,9-10,13-14,18H,8,11-12,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 146510736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).