[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate

C24H31N3O3 — CID 126656830

IUPAC[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate
SMILESCC[C@@H]1C2[C@H]3CC(C[C@@H]1C)N2CCc1c3n(C(=O)NC)c2ccc(OC(C)=O)cc12
InChIInChI=1S/C24H31N3O3/c1-5-17-13(2)10-15-11-20-22(17)26(15)9-8-18-19-12-16(30-14(3)28)6-7-21(19)27(23(18)20)24(29)25-4/h6-7,12-13,15,17,20,22H,5,8-11H2,1-4H3,(H,25,29)/t13-,15?,17-,20+,22?/m0/s1
InChIKeyWERCIVBQODRXNR-JLVYHHIESA-N
MW409.53 g/mol
LogP3.90
Rot. Bonds2

About [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate

[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate (PubChem CID 126656830) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate.

Molecular Properties

Compound Name[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate
PubChem CID126656830
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate
SMILESCC[C@@H]1C2[C@H]3CC(C[C@@H]1C)N2CCc1c3n(C(=O)NC)c2ccc(OC(C)=O)cc12
InChIInChI=1S/C24H31N3O3/c1-5-17-13(2)10-15-11-20-22(17)26(15)9-8-18-19-12-16(30-14(3)28)6-7-21(19)27(23(18)20)24(29)25-4/h6-7,12-13,15,17,20,22H,5,8-11H2,1-4H3,(H,25,29)/t13-,15?,17-,20+,22?/m0/s1
InChIKeyWERCIVBQODRXNR-JLVYHHIESA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate?
The IUPAC name of [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate (CID 126656830) is [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate.
What is the SMILES notation for [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate?
The canonical SMILES for [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate is CC[C@@H]1C2[C@H]3CC(C[C@@H]1C)N2CCc1c3n(C(=O)NC)c2ccc(OC(C)=O)cc12.
What is the InChIKey of [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate?
The InChIKey is WERCIVBQODRXNR-JLVYHHIESA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-17-13(2)10-15-11-20-22(17)26(15)9-8-18-19-12-16(30-14(3)28)6-7-21(19)27(23(18)20)24(29)25-4/h6-7,12-13,15,17,20,22H,5,8-11H2,1-4H3,(H,25,29)/t13-,15?,17-,20+,22?/m0/s1.
What are the key properties of [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate?
[(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate has a molecular weight of 409.53 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S,7S)-7-ethyl-6-methyl-19-(methylcarbamoyl)-9,19-diazapentacyclo[10.7.0.02,8.04,9.013,18]nonadeca-1(12),13(18),14,16-tetraen-15-yl] acetate is sourced from PubChem (CID 126656830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).