methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate

C23H18N4O4 — CID 3731119

IUPACmethyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)cc1
InChIInChI=1S/C23H18N4O4/c1-13-24-21-20(22-25-17-6-4-5-7-18(17)27(13)22)19(31-14(2)28)12-26(21)16-10-8-15(9-11-16)23(29)30-3/h4-12H,1-3H3
InChIKeySHVRHYYJDOZRLK-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.85
Rot. Bonds3

About methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate

methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate (PubChem CID 3731119) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate
PubChem CID3731119
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namemethyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)cc1
InChIInChI=1S/C23H18N4O4/c1-13-24-21-20(22-25-17-6-4-5-7-18(17)27(13)22)19(31-14(2)28)12-26(21)16-10-8-15(9-11-16)23(29)30-3/h4-12H,1-3H3
InChIKeySHVRHYYJDOZRLK-UHFFFAOYSA-N
XLogP3.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate with MolForge

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Related Compounds

[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4891347
[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 3939547
[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4242870
[5-(3-chloro-4-methylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4859708
[5-(4-propan-2-ylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4885723
[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4893887
[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
CID 3339432
methyl 2,3-bis(2-acetyloxyphenyl)quinoxaline-6-carboxylate
CID 135017130
methyl 4-(13-butan-2-yl-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl)benzoate
CID 3848810
methyl phenazine-2-carboxylate
CID 617185
methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
CID 87827390
24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
CID 4900478

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate?
The IUPAC name of methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate (CID 3731119) is methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate.
What is the SMILES notation for methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate?
The canonical SMILES for methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate is COC(=O)c1ccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)cc1.
What is the InChIKey of methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate?
The InChIKey is SHVRHYYJDOZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-13-24-21-20(22-25-17-6-4-5-7-18(17)27(13)22)19(31-14(2)28)12-26(21)16-10-8-15(9-11-16)23(29)30-3/h4-12H,1-3H3.
What are the key properties of methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate?
methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate has a molecular weight of 414.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate is sourced from PubChem (CID 3731119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).