[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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C33H36N6O7 — CID 166457721

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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C(=O)[C@@H]5CCCN5)CC4)ccc32)cc1
InChIInChI=1S/C33H36N6O7/c1-20(40)21-6-8-22(9-7-21)38-30(42)37-14-12-25-28(39(37)31(38)43)24-11-10-23(19-27(24)46-33(25,2)3)45-32(44)36-17-15-35(16-18-36)29(41)26-5-4-13-34-26/h6-12,19,26,28,34H,4-5,13-18H2,1-3H3/t26-,28?/m0/s1
InChIKeyYPRQGBCJAREUDY-QODXOHEASA-N
MW628.69 g/mol
LogP2.10
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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 166457721) has the molecular formula C33H36N6O7 and a molecular weight of 628.69 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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID166457721
Molecular FormulaC33H36N6O7
Molecular Weight628.69 g/mol
Exact Mass628.26
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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C(=O)[C@@H]5CCCN5)CC4)ccc32)cc1
InChIInChI=1S/C33H36N6O7/c1-20(40)21-6-8-22(9-7-21)38-30(42)37-14-12-25-28(39(37)31(38)43)24-11-10-23(19-27(24)46-33(25,2)3)45-32(44)36-17-15-35(16-18-36)29(41)26-5-4-13-34-26/h6-12,19,26,28,34H,4-5,13-18H2,1-3H3/t26-,28?/m0/s1
InChIKeyYPRQGBCJAREUDY-QODXOHEASA-N
XLogP2.10
TPSA137.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 166457721) 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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCN(C(=O)[C@@H]5CCCN5)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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is YPRQGBCJAREUDY-QODXOHEASA-N. The full InChI is InChI=1S/C33H36N6O7/c1-20(40)21-6-8-22(9-7-21)38-30(42)37-14-12-25-28(39(37)31(38)43)24-11-10-23(19-27(24)46-33(25,2)3)45-32(44)36-17-15-35(16-18-36)29(41)26-5-4-13-34-26/h6-12,19,26,28,34H,4-5,13-18H2,1-3H3/t26-,28?/m0/s1.
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-[(2S)-pyrrolidine-2-carbonyl]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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 628.69 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 166457721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).