benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate

C32H31NO6 — CID 10896679

IUPACbenzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(CC1=O)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C32H31NO6/c1-36-27-14-13-23-15-25-24-16-28(37-2)26(34)17-32(24,29(23)30(27)38-18-21-9-5-3-6-10-21)20-33(25)31(35)39-19-22-11-7-4-8-12-22/h3-14,16,24-25H,15,17-20H2,1-2H3/t24-,25+,32+/m1/s1
InChIKeyAUXNOFHCDXGLPY-NPPPIGHJSA-N
MW525.60 g/mol
LogP5.21
Rot. Bonds7

About benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate

benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate (PubChem CID 10896679) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate
PubChem CID10896679
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Namebenzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(CC1=O)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C32H31NO6/c1-36-27-14-13-23-15-25-24-16-28(37-2)26(34)17-32(24,29(23)30(27)38-18-21-9-5-3-6-10-21)20-33(25)31(35)39-19-22-11-7-4-8-12-22/h3-14,16,24-25H,15,17-20H2,1-2H3/t24-,25+,32+/m1/s1
InChIKeyAUXNOFHCDXGLPY-NPPPIGHJSA-N
XLogP5.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate with MolForge

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Related Compounds

benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
CID 10875236
bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
CID 57393239
(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(1S,9R,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one bromide
CID 87910278
(1R,9S,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 10074694
[(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane
CID 161494494
benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 66960845
(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082011
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22402440

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate?
The IUPAC name of benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate (CID 10896679) is benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate.
What is the SMILES notation for benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate?
The canonical SMILES for benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(CC1=O)CN3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate?
The InChIKey is AUXNOFHCDXGLPY-NPPPIGHJSA-N. The full InChI is InChI=1S/C32H31NO6/c1-36-27-14-13-23-15-25-24-16-28(37-2)26(34)17-32(24,29(23)30(27)38-18-21-9-5-3-6-10-21)20-33(25)31(35)39-19-22-11-7-4-8-12-22/h3-14,16,24-25H,15,17-20H2,1-2H3/t24-,25+,32+/m1/s1.
What are the key properties of benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate?
benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate is sourced from PubChem (CID 10896679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).