tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate

C30H36N6O5 — CID 166454368

IUPACtert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3nc4n(c23)CCCCCNC(=O)c2cccc(c2)C(=O)N4)CC1
InChIInChI=1S/C30H36N6O5/c1-30(2,3)41-29(40)35-17-15-34(16-18-35)27(39)22-11-8-12-23-24(22)36-14-6-4-5-13-31-25(37)20-9-7-10-21(19-20)26(38)33-28(36)32-23/h7-12,19H,4-6,13-18H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyABTRVXNDWHSZCJ-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate (PubChem CID 166454368) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
PubChem CID166454368
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Nametert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3nc4n(c23)CCCCCNC(=O)c2cccc(c2)C(=O)N4)CC1
InChIInChI=1S/C30H36N6O5/c1-30(2,3)41-29(40)35-17-15-34(16-18-35)27(39)22-11-8-12-23-24(22)36-14-6-4-5-13-31-25(37)20-9-7-10-21(19-20)26(38)33-28(36)32-23/h7-12,19H,4-6,13-18H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyABTRVXNDWHSZCJ-UHFFFAOYSA-N
XLogP3.90
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate (CID 166454368) is tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3nc4n(c23)CCCCCNC(=O)c2cccc(c2)C(=O)N4)CC1.
What is the InChIKey of tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate?
The InChIKey is ABTRVXNDWHSZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-30(2,3)41-29(40)35-17-15-34(16-18-35)27(39)22-11-8-12-23-24(22)36-14-6-4-5-13-31-25(37)20-9-7-10-21(19-20)26(38)33-28(36)32-23/h7-12,19H,4-6,13-18H2,1-3H3,(H,31,37)(H,32,33,38).
What are the key properties of tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 166454368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).