[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate

About [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate

[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (PubChem CID 40929675) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name	[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
PubChem CID	40929675
Molecular Formula	C31H26N2O5
Molecular Weight	506.56 g/mol
Exact Mass	506.18
IUPAC Name	[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
SMILES	CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChI	InChI=1S/C31H26N2O5/c1-19(34)38-23-14-11-22(12-15-23)29(35)28-27-26(25-16-13-21-9-5-6-10-24(21)33(25)28)30(36)32(31(27)37)18-17-20-7-3-2-4-8-20/h2-16,25-28H,17-18H2,1H3/t25-,26-,27-,28+/m1/s1
InChIKey	INPYUMODYYMMGD-HPQIJTKRSA-N
XLogP	3.92
TPSA	83.99 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (CID 40929675) is [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The InChIKey is INPYUMODYYMMGD-HPQIJTKRSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-19(34)38-23-14-11-22(12-15-23)29(35)28-27-26(25-16-13-21-9-5-6-10-24(21)33(25)28)30(36)32(31(27)37)18-17-20-7-3-2-4-8-20/h2-16,25-28H,17-18H2,1H3/t25-,26-,27-,28+/m1/s1.

What are the key properties of [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate has a molecular weight of 506.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is sourced from PubChem (CID 40929675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).