[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

C23H29N3O3 — CID 86303003

IUPAC[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NC)CCN(C2)C13
InChIInChI=1S/C23H29N3O3/c1-4-15-9-14-10-19-21(15)25(12-14)8-7-17-18-11-16(29-13(2)27)5-6-20(18)26(22(17)19)23(28)24-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3,(H,24,28)/t14-,15-,19+,21?/m0/s1
InChIKeyJIPAZACFPDFGFI-HNORKGCXSA-N
MW395.50 g/mol
LogP3.51
Rot. Bonds2

About [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (PubChem CID 86303003) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.

Molecular Properties

Compound Name[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
PubChem CID86303003
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NC)CCN(C2)C13
InChIInChI=1S/C23H29N3O3/c1-4-15-9-14-10-19-21(15)25(12-14)8-7-17-18-11-16(29-13(2)27)5-6-20(18)26(22(17)19)23(28)24-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3,(H,24,28)/t14-,15-,19+,21?/m0/s1
InChIKeyJIPAZACFPDFGFI-HNORKGCXSA-N
XLogP3.51
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The IUPAC name of [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (CID 86303003) is [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.
What is the SMILES notation for [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The canonical SMILES for [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NC)CCN(C2)C13.
What is the InChIKey of [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The InChIKey is JIPAZACFPDFGFI-HNORKGCXSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-15-9-14-10-19-21(15)25(12-14)8-7-17-18-11-16(29-13(2)27)5-6-20(18)26(22(17)19)23(28)24-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3,(H,24,28)/t14-,15-,19+,21?/m0/s1.
What are the key properties of [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate has a molecular weight of 395.50 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is sourced from PubChem (CID 86303003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).