methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate

C24H26N2O4 — CID 11395645

IUPACmethyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C(=O)C3=COCC[C@H]31)[C@@H]24
InChIInChI=1S/C24H26N2O4/c1-3-23-12-14(21(28)29-2)19-24(17-6-4-5-7-18(17)25-19)9-10-26(22(23)24)20(27)15-13-30-11-8-16(15)23/h4-7,13,16,22,25H,3,8-12H2,1-2H3/t16-,22+,23-,24+/m1/s1
InChIKeyNERGOHZRCDNVTP-YVGVGRQMSA-N
MW406.48 g/mol
LogP3.11
Rot. Bonds2

About methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate

methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate (PubChem CID 11395645) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate
PubChem CID11395645
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C(=O)C3=COCC[C@H]31)[C@@H]24
InChIInChI=1S/C24H26N2O4/c1-3-23-12-14(21(28)29-2)19-24(17-6-4-5-7-18(17)25-19)9-10-26(22(23)24)20(27)15-13-30-11-8-16(15)23/h4-7,13,16,22,25H,3,8-12H2,1-2H3/t16-,22+,23-,24+/m1/s1
InChIKeyNERGOHZRCDNVTP-YVGVGRQMSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate with MolForge

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Related Compounds

methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (1S,12R,19R)-12-ethyl-15-sulfanylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10619049
methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 57333163
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride
CID 171035921
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957
ethyl (1R,12S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10926650
methyl (1R,12S,19S)-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 15450073

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate (CID 11395645) is methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate is CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C(=O)C3=COCC[C@H]31)[C@@H]24.
What is the InChIKey of methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate?
The InChIKey is NERGOHZRCDNVTP-YVGVGRQMSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-23-12-14(21(28)29-2)19-24(17-6-4-5-7-18(17)25-19)9-10-26(22(23)24)20(27)15-13-30-11-8-16(15)23/h4-7,13,16,22,25H,3,8-12H2,1-2H3/t16-,22+,23-,24+/m1/s1.
What are the key properties of methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate?
methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate is sourced from PubChem (CID 11395645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).