tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate

C27H33N7O5 — CID 86299420

IUPACtert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate
SMILESCn1cc2c(n1)C(=O)NCCC/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C27H33N7O5/c1-27(2,3)39-26(37)34-14-10-8-6-5-7-9-12-29-24(36)22-19(16-33(4)32-22)30-23(35)20-17-38-25(31-20)18-11-13-28-21(34)15-18/h5-6,11,13,15-17H,7-10,12,14H2,1-4H3,(H,29,36)(H,30,35)/b6-5+
InChIKeyBBOIQBUIQKUHDC-AATRIKPKSA-N
MW535.61 g/mol
LogP4.32
Rot. Bonds

About tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate

tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate (PubChem CID 86299420) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate.

Molecular Properties

Compound Nametert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate
PubChem CID86299420
Molecular FormulaC27H33N7O5
Molecular Weight535.61 g/mol
Exact Mass535.25
IUPAC Nametert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate
SMILESCn1cc2c(n1)C(=O)NCCC/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C27H33N7O5/c1-27(2,3)39-26(37)34-14-10-8-6-5-7-9-12-29-24(36)22-19(16-33(4)32-22)30-23(35)20-17-38-25(31-20)18-11-13-28-21(34)15-18/h5-6,11,13,15-17H,7-10,12,14H2,1-4H3,(H,29,36)(H,30,35)/b6-5+
InChIKeyBBOIQBUIQKUHDC-AATRIKPKSA-N
XLogP4.32
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate?
The IUPAC name of tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate (CID 86299420) is tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate.
What is the SMILES notation for tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate?
The canonical SMILES for tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate is Cn1cc2c(n1)C(=O)NCCC/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(ccn1)-c1nc(co1)C(=O)N2.
What is the InChIKey of tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate?
The InChIKey is BBOIQBUIQKUHDC-AATRIKPKSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-27(2,3)39-26(37)34-14-10-8-6-5-7-9-12-29-24(36)22-19(16-33(4)32-22)30-23(35)20-17-38-25(31-20)18-11-13-28-21(34)15-18/h5-6,11,13,15-17H,7-10,12,14H2,1-4H3,(H,29,36)(H,30,35)/b6-5+.
What are the key properties of tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate?
tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 4.32, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (18E)-10-methyl-6,13-dioxo-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-23-carboxylate is sourced from PubChem (CID 86299420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).