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

C19H20N2O3 — CID 15450073

IUPACmethyl (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
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)CC[C@@H](C1)[C@H]23
InChIInChI=1S/C19H20N2O3/c1-24-18(23)12-10-11-6-7-15(22)21-9-8-19(17(11)21)13-4-2-3-5-14(13)20-16(12)19/h2-5,11,17,20H,6-10H2,1H3/t11-,17-,19-/m0/s1
InChIKeyCRCVFPMPLJYYNP-AHYKXKOGSA-N
MW324.38 g/mol
LogP2.19
Rot. Bonds1

About 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

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 (PubChem CID 15450073) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15450073
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)CC[C@@H](C1)[C@H]23
InChIInChI=1S/C19H20N2O3/c1-24-18(23)12-10-11-6-7-15(22)21-9-8-19(17(11)21)13-4-2-3-5-14(13)20-16(12)19/h2-5,11,17,20H,6-10H2,1H3/t11-,17-,19-/m0/s1
InChIKeyCRCVFPMPLJYYNP-AHYKXKOGSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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 (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,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10874765
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 (3aR,4S,11bS)-3-benzyl-4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11827719
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 (3aR,11bS)-3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11114543
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167
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
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)CC[C@@H](C1)[C@H]23.
What is the InChIKey of 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?
The InChIKey is CRCVFPMPLJYYNP-AHYKXKOGSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-18(23)12-10-11-6-7-15(22)21-9-8-19(17(11)21)13-4-2-3-5-14(13)20-16(12)19/h2-5,11,17,20H,6-10H2,1H3/t11-,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 324.38 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15450073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).