methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

C22H27ClN2O4 — CID 44557569

IUPACmethyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]34CCN(C[C@@H](Cl)[C@@H]1O)[C@@H]24
InChIInChI=1S/C22H27ClN2O4/c1-4-21-10-13(19(27)29-3)17-22(14-6-5-12(28-2)9-16(14)24-17)7-8-25(20(21)22)11-15(23)18(21)26/h5-6,9,15,18,20,24,26H,4,7-8,10-11H2,1-3H3/t15-,18+,20+,21-,22+/m1/s1
InChIKeyFFFMVXSVOMZOKB-AFDQJQDHSA-N
MW418.92 g/mol
LogP2.64
Rot. Bonds3

About methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 44557569) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID44557569
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Namemethyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]34CCN(C[C@@H](Cl)[C@@H]1O)[C@@H]24
InChIInChI=1S/C22H27ClN2O4/c1-4-21-10-13(19(27)29-3)17-22(14-6-5-12(28-2)9-16(14)24-17)7-8-25(20(21)22)11-15(23)18(21)26/h5-6,9,15,18,20,24,26H,4,7-8,10-11H2,1-3H3/t15-,18+,20+,21-,22+/m1/s1
InChIKeyFFFMVXSVOMZOKB-AFDQJQDHSA-N
XLogP2.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 44557569) is methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]34CCN(C[C@@H](Cl)[C@@H]1O)[C@@H]24.
What is the InChIKey of methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is FFFMVXSVOMZOKB-AFDQJQDHSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-4-21-10-13(19(27)29-3)17-22(14-6-5-12(28-2)9-16(14)24-17)7-8-25(20(21)22)11-15(23)18(21)26/h5-6,9,15,18,20,24,26H,4,7-8,10-11H2,1-3H3/t15-,18+,20+,21-,22+/m1/s1.
What are the key properties of methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 44557569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).