[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate

C38H46N6O8 — CID 166457613

IUPAC[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)ccc32)cc1
InChIInChI=1S/C38H46N6O8/c1-24(45)25-7-9-27(10-8-25)43-33(46)42-18-15-30-32(44(42)34(43)47)29-12-11-28(23-31(29)51-38(30,5)6)50-35(48)41-21-19-39(20-22-41)26-13-16-40(17-14-26)36(49)52-37(2,3)4/h7-12,15,23,26,32H,13-14,16-22H2,1-6H3
InChIKeyBEMUQALHJPHBNZ-UHFFFAOYSA-N
MW714.82 g/mol
LogP4.22
Rot. Bonds4

About [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate

[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 166457613) has the molecular formula C38H46N6O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID166457613
Molecular FormulaC38H46N6O8
Molecular Weight714.82 g/mol
Exact Mass714.34
IUPAC Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)ccc32)cc1
InChIInChI=1S/C38H46N6O8/c1-24(45)25-7-9-27(10-8-25)43-33(46)42-18-15-30-32(44(42)34(43)47)29-12-11-28(23-31(29)51-38(30,5)6)50-35(48)41-21-19-39(20-22-41)26-13-16-40(17-14-26)36(49)52-37(2,3)4/h7-12,15,23,26,32H,13-14,16-22H2,1-6H3
InChIKeyBEMUQALHJPHBNZ-UHFFFAOYSA-N
XLogP4.22
TPSA137.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate (CID 166457613) is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)ccc32)cc1.
What is the InChIKey of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BEMUQALHJPHBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O8/c1-24(45)25-7-9-27(10-8-25)43-33(46)42-18-15-30-32(44(42)34(43)47)29-12-11-28(23-31(29)51-38(30,5)6)50-35(48)41-21-19-39(20-22-41)26-13-16-40(17-14-26)36(49)52-37(2,3)4/h7-12,15,23,26,32H,13-14,16-22H2,1-6H3.
What are the key properties of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate?
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 714.82 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166457613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).