methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C21H24N2O3 — CID 10712986

IUPACmethyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@H]1C[C@H]2CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C1=O)[C@@H]24
InChIInChI=1S/C21H24N2O3/c1-3-12-10-13-11-14(20(25)26-2)17-21(8-9-23(18(13)21)19(12)24)15-6-4-5-7-16(15)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21-/m0/s1
InChIKeyGVYONUVVZLTPHR-WHRJUNERSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds2

About methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 10712986) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID10712986
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@H]1C[C@H]2CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C1=O)[C@@H]24
InChIInChI=1S/C21H24N2O3/c1-3-12-10-13-11-14(20(25)26-2)17-21(8-9-23(18(13)21)19(12)24)15-6-4-5-7-16(15)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21-/m0/s1
InChIKeyGVYONUVVZLTPHR-WHRJUNERSA-N
XLogP2.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 101426924
methyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10571480
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 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 (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 (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,5S,6R,8R,9S,10S)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.01,5.04,9.06,10.014,19]nonadeca-11,14,16,18-tetraene-11-carboxylate
CID 98507674
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)-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 (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10874765

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 10712986) is methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is CC[C@H]1C[C@H]2CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C1=O)[C@@H]24.
What is the InChIKey of methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is GVYONUVVZLTPHR-WHRJUNERSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-12-10-13-11-14(20(25)26-2)17-21(8-9-23(18(13)21)19(12)24)15-6-4-5-7-16(15)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21-/m0/s1.
What are the key properties of methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 10712986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).