11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol

C22H30N2O2 — CID 143728473

IUPAC11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol
SMILESCCC1C(O)C2N(C)c3cc(OC)ccc3C23CCCN2CC=CC1C23
InChIInChI=1S/C22H30N2O2/c1-4-15-16-7-5-11-24-12-6-10-22(20(16)24)17-9-8-14(26-3)13-18(17)23(2)21(22)19(15)25/h5,7-9,13,15-16,19-21,25H,4,6,10-12H2,1-3H3
InChIKeyTYFRSQURFDLJTL-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.80
Rot. Bonds2

About 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol

11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol (PubChem CID 143728473) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol.

Molecular Properties

Compound Name11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol
PubChem CID143728473
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol
SMILESCCC1C(O)C2N(C)c3cc(OC)ccc3C23CCCN2CC=CC1C23
InChIInChI=1S/C22H30N2O2/c1-4-15-16-7-5-11-24-12-6-10-22(20(16)24)17-9-8-14(26-3)13-18(17)23(2)21(22)19(15)25/h5,7-9,13,15-16,19-21,25H,4,6,10-12H2,1-3H3
InChIKeyTYFRSQURFDLJTL-UHFFFAOYSA-N
XLogP2.80
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118
[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 25135803
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
[(1R,9R,10R,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl 4-chlorobenzoate
CID 59315749
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl cyclopropanecarboxylate
CID 25135697
methyl (1S,9S,10R,11R,12R,19S)-11-acetyloxy-12-butyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 124723333
[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315643
[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315694
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl 2-chlorobenzoate
CID 25135801
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol?
The IUPAC name of 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol (CID 143728473) is 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol.
What is the SMILES notation for 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol?
The canonical SMILES for 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol is CCC1C(O)C2N(C)c3cc(OC)ccc3C23CCCN2CC=CC1C23.
What is the InChIKey of 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol?
The InChIKey is TYFRSQURFDLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-15-16-7-5-11-24-12-6-10-22(20(16)24)17-9-8-14(26-3)13-18(17)23(2)21(22)19(15)25/h5,7-9,13,15-16,19-21,25H,4,6,10-12H2,1-3H3.
What are the key properties of 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol?
11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol has a molecular weight of 354.49 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol is sourced from PubChem (CID 143728473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).