9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

C31H34N4O5 — CID 176620817

IUPAC9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC1(C)Oc2cc(N3CCCC3)ccc2C2C1=CCn1c(=O)n(-c3ccc(C(=O)C4CCOCC4)cc3)c(=O)n12
InChIInChI=1S/C31H34N4O5/c1-31(2)25-11-16-33-29(37)34(22-7-5-20(6-8-22)28(36)21-12-17-39-18-13-21)30(38)35(33)27(25)24-10-9-23(19-26(24)40-31)32-14-3-4-15-32/h5-11,19,21,27H,3-4,12-18H2,1-2H3
InChIKeyBAKYPNOAIOERAQ-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.71
Rot. Bonds4

About 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (PubChem CID 176620817) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.

Molecular Properties

Compound Name9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
PubChem CID176620817
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC1(C)Oc2cc(N3CCCC3)ccc2C2C1=CCn1c(=O)n(-c3ccc(C(=O)C4CCOCC4)cc3)c(=O)n12
InChIInChI=1S/C31H34N4O5/c1-31(2)25-11-16-33-29(37)34(22-7-5-20(6-8-22)28(36)21-12-17-39-18-13-21)30(38)35(33)27(25)24-10-9-23(19-26(24)40-31)32-14-3-4-15-32/h5-11,19,21,27H,3-4,12-18H2,1-2H3
InChIKeyBAKYPNOAIOERAQ-UHFFFAOYSA-N
XLogP3.71
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The IUPAC name of 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (CID 176620817) is 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.
What is the SMILES notation for 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The canonical SMILES for 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is CC1(C)Oc2cc(N3CCCC3)ccc2C2C1=CCn1c(=O)n(-c3ccc(C(=O)C4CCOCC4)cc3)c(=O)n12.
What is the InChIKey of 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The InChIKey is BAKYPNOAIOERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-31(2)25-11-16-33-29(37)34(22-7-5-20(6-8-22)28(36)21-12-17-39-18-13-21)30(38)35(33)27(25)24-10-9-23(19-26(24)40-31)32-14-3-4-15-32/h5-11,19,21,27H,3-4,12-18H2,1-2H3.
What are the key properties of 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione has a molecular weight of 542.64 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-15-[4-(oxane-4-carbonyl)phenyl]-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is sourced from PubChem (CID 176620817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).