[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

About [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (PubChem CID 41020490) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name	[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
PubChem CID	41020490
Molecular Formula	C30H24N2O6
Molecular Weight	508.53 g/mol
Exact Mass	508.16
IUPAC Name	[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
SMILES	COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccc(OC(C)=O)cc2)cc1
InChI	InChI=1S/C30H24N2O6/c1-17(33)38-22-11-7-19(8-12-22)28(34)27-25-24(26-23-6-4-3-5-18(23)15-16-31(26)27)29(35)32(30(25)36)20-9-13-21(37-2)14-10-20/h3-16,24-27H,1-2H3/t24-,25-,26+,27-/m0/s1
InChIKey	VGGJANWJEJXVGZ-NFGXINMFSA-N
XLogP	4.02
TPSA	93.22 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (CID 41020490) is [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccc(OC(C)=O)cc2)cc1.

What is the InChIKey of [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The InChIKey is VGGJANWJEJXVGZ-NFGXINMFSA-N. The full InChI is InChI=1S/C30H24N2O6/c1-17(33)38-22-11-7-19(8-12-22)28(34)27-25-24(26-23-6-4-3-5-18(23)15-16-31(26)27)29(35)32(30(25)36)20-9-13-21(37-2)14-10-20/h3-16,24-27H,1-2H3/t24-,25-,26+,27-/m0/s1.

What are the key properties of [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate has a molecular weight of 508.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is sourced from PubChem (CID 41020490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).