methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate

C24H29N3O4 — CID 3061396

IUPACmethyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate
SMILESCCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c(n(C(=O)OC)c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C24H29N3O4/c1-4-25-23(28)19-13-31-14(2)18-12-26-10-9-16-15-7-5-6-8-20(15)27(24(29)30-3)22(16)21(26)11-17(18)19/h5-8,13-14,17-18,21H,4,9-12H2,1-3H3,(H,25,28)/t14-,17-,18+,21-/m0/s1
InChIKeyZVSYOXPPKAILOQ-HEFCWWFNSA-N
MW423.51 g/mol
LogP3.23
Rot. Bonds2

About methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate

methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate (PubChem CID 3061396) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate
PubChem CID3061396
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate
SMILESCCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c(n(C(=O)OC)c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C24H29N3O4/c1-4-25-23(28)19-13-31-14(2)18-12-26-10-9-16-15-7-5-6-8-20(15)27(24(29)30-3)22(16)21(26)11-17(18)19/h5-8,13-14,17-18,21H,4,9-12H2,1-3H3,(H,25,28)/t14-,17-,18+,21-/m0/s1
InChIKeyZVSYOXPPKAILOQ-HEFCWWFNSA-N
XLogP3.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate?
The IUPAC name of methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate (CID 3061396) is methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate.
What is the SMILES notation for methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate?
The canonical SMILES for methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate is CCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c(n(C(=O)OC)c5ccccc45)[C@@H]3C[C@H]12.
What is the InChIKey of methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate?
The InChIKey is ZVSYOXPPKAILOQ-HEFCWWFNSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-25-23(28)19-13-31-14(2)18-12-26-10-9-16-15-7-5-6-8-20(15)27(24(29)30-3)22(16)21(26)11-17(18)19/h5-8,13-14,17-18,21H,4,9-12H2,1-3H3,(H,25,28)/t14-,17-,18+,21-/m0/s1.
What are the key properties of methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate?
methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate is sourced from PubChem (CID 3061396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).