tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate

C43H51N7O4 — CID 70912811

IUPACtert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3c(c(C)nn3Cc3ccc(C)cc3)c3c2c(=O)n(CCCN(C)C)c2cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C43H51N7O4/c1-28-10-12-30(13-11-28)27-50-40-36(29(2)45-50)37-34-19-16-32(47-22-24-48(25-23-47)42(52)54-43(3,4)5)26-35(34)49(21-9-20-46(6)7)41(51)38(37)39(44-40)31-14-17-33(53-8)18-15-31/h10-19,26H,9,20-25,27H2,1-8H3
InChIKeyXOAPMGZXFWSIOT-UHFFFAOYSA-N
MW729.93 g/mol
LogP7.25
Rot. Bonds9

About tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate (PubChem CID 70912811) has the molecular formula C43H51N7O4 and a molecular weight of 729.93 g/mol. Its IUPAC name is tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
PubChem CID70912811
Molecular FormulaC43H51N7O4
Molecular Weight729.93 g/mol
Exact Mass729.40
IUPAC Nametert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3c(c(C)nn3Cc3ccc(C)cc3)c3c2c(=O)n(CCCN(C)C)c2cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C43H51N7O4/c1-28-10-12-30(13-11-28)27-50-40-36(29(2)45-50)37-34-19-16-32(47-22-24-48(25-23-47)42(52)54-43(3,4)5)26-35(34)49(21-9-20-46(6)7)41(51)38(37)39(44-40)31-14-17-33(53-8)18-15-31/h10-19,26H,9,20-25,27H2,1-8H3
InChIKeyXOAPMGZXFWSIOT-UHFFFAOYSA-N
XLogP7.25
TPSA97.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate (CID 70912811) is tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate is COc1ccc(-c2nc3c(c(C)nn3Cc3ccc(C)cc3)c3c2c(=O)n(CCCN(C)C)c2cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The InChIKey is XOAPMGZXFWSIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N7O4/c1-28-10-12-30(13-11-28)27-50-40-36(29(2)45-50)37-34-19-16-32(47-22-24-48(25-23-47)42(52)54-43(3,4)5)26-35(34)49(21-9-20-46(6)7)41(51)38(37)39(44-40)31-14-17-33(53-8)18-15-31/h10-19,26H,9,20-25,27H2,1-8H3.
What are the key properties of tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate has a molecular weight of 729.93 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[3-(dimethylamino)propyl]-11-(4-methoxyphenyl)-16-methyl-14-[(4-methylphenyl)methyl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70912811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).