tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate

C28H34N6O6S — CID 149226104

IUPACtert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H34N6O6S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36)
InChIKeyXJJUETLDZVWDSY-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate

tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate (PubChem CID 149226104) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
PubChem CID149226104
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Nametert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H34N6O6S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36)
InChIKeyXJJUETLDZVWDSY-UHFFFAOYSA-N
XLogP4.60
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate (CID 149226104) is tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The InChIKey is XJJUETLDZVWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate is sourced from PubChem (CID 149226104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).